# Electronic Supplementary Material (ESI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_KB892_0m
_database_code_depnum_ccdc_archive 'CCDC 2295367'
loop_
_audit_author_name
_audit_author_address
'Jagadeesh Babu Nanubolu'
;CSIR Indian Institute of Chemical Technology
India
;
_audit_update_record             
;
2023-09-16 deposited with the CCDC.	2024-01-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        
2-(4-hydroxyphenyl)-4,4-dimethyl-2-(quinolin-3-yl)oxetan-3-one
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H17 N O3'
_chemical_formula_sum            'C20 H17 N O3'
_chemical_formula_weight         319.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'x-1/2, y, -z-1/2'

_cell_length_a                   10.9720(5)
_cell_length_b                   10.3056(5)
_cell_length_c                   29.8407(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3374.2(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    6796
_cell_measurement_theta_min      2.304
_cell_measurement_theta_max      25.697

_exptl_crystal_description       SHAPE
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_F_000             1344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    0.085
_shelx_estimated_absorpt_T_min   0.978
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6709
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON III C7 HPAD'
_diffrn_measurement_method       'ω and φ'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25287
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.304
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3874
_reflns_number_gt                2411
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0432P)²+0.7466P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3874
_refine_ls_number_parameters     230
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0454
_refine_ls_wR_factor_ref         0.1269
_refine_ls_wR_factor_gt          0.1073
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.37874(18) 0.58824(18) 0.73126(5) 0.0584(5) Uani 1 1 d . . . . .
C2 C 0.3336(3) 0.4600(2) 0.74970(8) 0.0962(8) Uani 1 1 d . . . . .
H2A H 0.331760 0.396667 0.726116 0.144 Uiso 1 1 calc R U . . .
H2B H 0.253000 0.470958 0.761656 0.144 Uiso 1 1 calc R U . . .
H2C H 0.387359 0.431051 0.773031 0.144 Uiso 1 1 calc R U . . .
C3 C 0.3977(2) 0.6907(2) 0.76697(7) 0.0870(7) Uani 1 1 d . . . . .
H3A H 0.424655 0.769841 0.753199 0.131 Uiso 1 1 calc R U . . .
H3B H 0.458232 0.661358 0.787895 0.131 Uiso 1 1 calc R U . . .
H3C H 0.322383 0.705792 0.782466 0.131 Uiso 1 1 calc R U . . .
C5 C 0.42961(15) 0.62141(15) 0.66264(5) 0.0443(4) Uani 1 1 d . . . . .
C6 C 0.42860(15) 0.52085(15) 0.62553(5) 0.0449(4) Uani 1 1 d . . . . .
C7 C 0.48637(17) 0.40088(16) 0.63106(6) 0.0524(4) Uani 1 1 d . . . . .
H7 H 0.520818 0.382938 0.658857 0.063 Uiso 1 1 calc R U . . .
C8 C 0.44194(17) 0.33523(17) 0.55908(6) 0.0550(5) Uani 1 1 d . . . . .
C9 C 0.4542(2) 0.2418(2) 0.52457(7) 0.0760(6) Uani 1 1 d . . . . .
H9 H 0.496999 0.165387 0.529780 0.091 Uiso 1 1 calc R U . . .
C10 C 0.4033(3) 0.2640(3) 0.48401(7) 0.0904(8) Uani 1 1 d . . . . .
H10 H 0.411945 0.202742 0.461363 0.108 Uiso 1 1 calc R U . . .
C11 C 0.3381(2) 0.3773(3) 0.47567(7) 0.0913(8) Uani 1 1 d . . . . .
H11 H 0.302622 0.389863 0.447699 0.110 Uiso 1 1 calc R U . . .
C12 C 0.3254(2) 0.4699(3) 0.50772(7) 0.0823(7) Uani 1 1 d . . . . .
H12 H 0.282512 0.545625 0.501497 0.099 Uiso 1 1 calc R U . . .
C13 C 0.37791(17) 0.45103(18) 0.55079(6) 0.0556(5) Uani 1 1 d . . . . .
C14 C 0.37372(16) 0.54450(17) 0.58520(5) 0.0547(4) Uani 1 1 d . . . . .
H14 H 0.333431 0.622703 0.580468 0.066 Uiso 1 1 calc R U . . .
C15 C 0.48275(14) 0.74980(15) 0.64785(5) 0.0426(4) Uani 1 1 d . . . . .
C16 C 0.60742(15) 0.76173(16) 0.64221(5) 0.0485(4) Uani 1 1 d . . . . .
H16 H 0.657270 0.690089 0.647017 0.058 Uiso 1 1 calc R U . . .
C17 C 0.65861(15) 0.87749(17) 0.62964(6) 0.0521(4) Uani 1 1 d . . . . .
H17 H 0.742584 0.883508 0.625933 0.062 Uiso 1 1 calc R U . . .
C18 C 0.58633(16) 0.98529(16) 0.62243(5) 0.0459(4) Uani 1 1 d . . . . .
C19 C 0.46227(17) 0.97407(17) 0.62677(6) 0.0590(5) Uani 1 1 d . . . . .
H19 H 0.412559 1.045290 0.621095 0.071 Uiso 1 1 calc R U . . .
C20 C 0.41083(16) 0.85712(17) 0.63955(6) 0.0586(5) Uani 1 1 d . . . . .
H20 H 0.326684 0.850750 0.642600 0.070 Uiso 1 1 calc R U . . .
N1 N 0.49540(15) 0.31136(14) 0.59959(5) 0.0585(4) Uani 1 1 d . . . . .
C4 C 0.31256(17) 0.63289(16) 0.68933(5) 0.0526(5) Uani 0.849(4) 1 d . . P A 1
O1 O 0.21081(14) 0.66705(16) 0.68203(5) 0.0673(6) Uani 0.849(4) 1 d . . P A 1
O4 O 0.48929(12) 0.57236(12) 0.70346(4) 0.0537(4) Uani 0.849(4) 1 d . . P A 1
O4D O 0.31256(17) 0.63289(16) 0.68933(5) 0.0526(5) Uani 0.151(4) 1 d . . P A 2
O1D O 0.5810(10) 0.5346(10) 0.7205(3) 0.086(4) Uani 0.151(4) 1 d . . P A 2
C4D C 0.48929(12) 0.57236(12) 0.70346(4) 0.0537(4) Uani 0.151(4) 1 d . . P A 2
O3 O 0.64242(12) 1.09879(12) 0.61166(5) 0.0637(4) Uani 1 1 d . . . . .
H3O H 0.591022 1.155704 0.608251 0.096 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C4D 1.479(2) . ?
C1 O4 1.479(2) . ?
C1 C3 1.515(3) . ?
C1 C2 1.515(3) . ?
C1 C4 1.518(2) . ?
C1 O4D 1.518(2) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C5 C4D 1.4727(19) . ?
C5 O4 1.4727(19) . ?
C5 C15 1.512(2) . ?
C5 O4D 1.516(2) . ?
C5 C4 1.516(2) . ?
C5 C6 1.517(2) . ?
C6 C14 1.367(2) . ?
C6 C7 1.399(2) . ?
C7 N1 1.320(2) . ?
C7 H7 0.9300 . ?
C8 N1 1.366(2) . ?
C8 C13 1.407(3) . ?
C8 C9 1.416(3) . ?
C9 C10 1.353(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.392(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.358(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.422(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.409(2) . ?
C14 H14 0.9300 . ?
C15 C20 1.381(2) . ?
C15 C16 1.384(2) . ?
C16 C17 1.371(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.382(2) . ?
C17 H17 0.9300 . ?
C18 O3 1.3602(19) . ?
C18 C19 1.372(2) . ?
C19 C20 1.384(2) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C4 O1 1.191(2) . ?
O1D C4D 1.192(10) . ?
O3 H3O 0.8200 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4D C1 C3 111.04(17) . . ?
O4 C1 C3 111.04(17) . . ?
C4D C1 C2 112.06(17) . . ?
O4 C1 C2 112.06(17) . . ?
C3 C1 C2 113.42(16) . . ?
O4 C1 C4 87.92(12) . . ?
C3 C1 C4 115.76(16) . . ?
C2 C1 C4 114.05(18) . . ?
C4D C1 O4D 87.92(12) . . ?
C3 C1 O4D 115.76(16) . . ?
C2 C1 O4D 114.05(18) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4D C5 C15 111.74(13) . . ?
O4 C5 C15 111.74(13) . . ?
C4D C5 O4D 88.21(12) . . ?
C15 C5 O4D 114.32(13) . . ?
O4 C5 C4 88.21(12) . . ?
C15 C5 C4 114.32(13) . . ?
C4D C5 C6 111.88(12) . . ?
O4 C5 C6 111.88(12) . . ?
C15 C5 C6 112.81(12) . . ?
O4D C5 C6 115.52(14) . . ?
C4 C5 C6 115.52(14) . . ?
C14 C6 C7 117.45(15) . . ?
C14 C6 C5 121.59(15) . . ?
C7 C6 C5 120.95(14) . . ?
N1 C7 C6 124.57(15) . . ?
N1 C7 H7 117.7 . . ?
C6 C7 H7 117.7 . . ?
N1 C8 C13 121.52(16) . . ?
N1 C8 C9 118.71(18) . . ?
C13 C8 C9 119.76(17) . . ?
C10 C9 C8 119.7(2) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C11 121.0(2) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C12 C11 C10 121.1(2) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C11 C12 C13 119.9(2) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C8 C13 C14 117.92(16) . . ?
C8 C13 C12 118.52(18) . . ?
C14 C13 C12 123.51(19) . . ?
C6 C14 C13 120.34(16) . . ?
C6 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C20 C15 C16 118.16(15) . . ?
C20 C15 C5 122.20(14) . . ?
C16 C15 C5 119.64(14) . . ?
C17 C16 C15 121.04(16) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C16 C17 C18 120.46(16) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
O3 C18 C19 122.92(16) . . ?
O3 C18 C17 117.93(15) . . ?
C19 C18 C17 119.14(16) . . ?
C18 C19 C20 120.25(16) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C15 C20 C19 120.90(16) . . ?
C15 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C7 N1 C8 118.14(15) . . ?
O1 C4 C5 136.16(16) . . ?
O1 C4 C1 133.54(17) . . ?
C5 C4 C1 90.24(14) . . ?
C5 O4 C1 93.51(12) . . ?
C5 O4D C1 90.24(14) . . ?
O1D C4D C5 147.1(5) . . ?
O1D C4D C1 119.3(5) . . ?
C5 C4D C1 93.51(12) . . ?
C18 O3 H3O 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4D C5 C6 C14 177.62(15) . . . . ?
O4 C5 C6 C14 177.62(15) . . . . ?
C15 C5 C6 C14 -55.4(2) . . . . ?
O4D C5 C6 C14 78.7(2) . . . . ?
C4 C5 C6 C14 78.7(2) . . . . ?
C4D C5 C6 C7 -3.7(2) . . . . ?
O4 C5 C6 C7 -3.7(2) . . . . ?
C15 C5 C6 C7 123.28(16) . . . . ?
O4D C5 C6 C7 -102.62(18) . . . . ?
C4 C5 C6 C7 -102.62(18) . . . . ?
C14 C6 C7 N1 2.7(3) . . . . ?
C5 C6 C7 N1 -176.04(16) . . . . ?
N1 C8 C9 C10 -179.2(2) . . . . ?
C13 C8 C9 C10 -0.6(3) . . . . ?
C8 C9 C10 C11 -0.5(4) . . . . ?
C9 C10 C11 C12 1.2(4) . . . . ?
C10 C11 C12 C13 -0.8(4) . . . . ?
N1 C8 C13 C14 2.1(3) . . . . ?
C9 C8 C13 C14 -176.52(18) . . . . ?
N1 C8 C13 C12 179.46(18) . . . . ?
C9 C8 C13 C12 0.9(3) . . . . ?
C11 C12 C13 C8 -0.2(3) . . . . ?
C11 C12 C13 C14 177.1(2) . . . . ?
C7 C6 C14 C13 -0.9(3) . . . . ?
C5 C6 C14 C13 177.77(16) . . . . ?
C8 C13 C14 C6 -1.3(3) . . . . ?
C12 C13 C14 C6 -178.52(18) . . . . ?
C4D C5 C15 C20 -127.63(17) . . . . ?
O4 C5 C15 C20 -127.63(17) . . . . ?
O4D C5 C15 C20 -29.4(2) . . . . ?
C4 C5 C15 C20 -29.4(2) . . . . ?
C6 C5 C15 C20 105.29(18) . . . . ?
C4D C5 C15 C16 52.48(19) . . . . ?
O4 C5 C15 C16 52.48(19) . . . . ?
O4D C5 C15 C16 150.72(15) . . . . ?
C4 C5 C15 C16 150.72(15) . . . . ?
C6 C5 C15 C16 -74.60(18) . . . . ?
C20 C15 C16 C17 1.3(2) . . . . ?
C5 C15 C16 C17 -178.77(14) . . . . ?
C15 C16 C17 C18 0.2(2) . . . . ?
C16 C17 C18 O3 177.58(15) . . . . ?
C16 C17 C18 C19 -1.9(2) . . . . ?
O3 C18 C19 C20 -177.42(17) . . . . ?
C17 C18 C19 C20 2.0(3) . . . . ?
C16 C15 C20 C19 -1.2(3) . . . . ?
C5 C15 C20 C19 178.91(16) . . . . ?
C18 C19 C20 C15 -0.5(3) . . . . ?
C6 C7 N1 C8 -1.9(3) . . . . ?
C13 C8 N1 C7 -0.5(3) . . . . ?
C9 C8 N1 C7 178.07(18) . . . . ?
O4 C5 C4 O1 -180.0(2) . . . . ?
C15 C5 C4 O1 66.9(3) . . . . ?
C6 C5 C4 O1 -66.5(3) . . . . ?
O4 C5 C4 C1 2.58(12) . . . . ?
C15 C5 C4 C1 -110.54(14) . . . . ?
C6 C5 C4 C1 116.05(14) . . . . ?
O4 C1 C4 O1 179.9(2) . . . . ?
C3 C1 C4 O1 -67.7(3) . . . . ?
C2 C1 C4 O1 66.6(3) . . . . ?
O4 C1 C4 C5 -2.57(12) . . . . ?
C3 C1 C4 C5 109.84(18) . . . . ?
C2 C1 C4 C5 -115.85(18) . . . . ?
C15 C5 O4 C1 112.89(14) . . . . ?
C4 C5 O4 C1 -2.65(12) . . . . ?
C6 C5 O4 C1 -119.52(14) . . . . ?
C3 C1 O4 C5 -114.21(16) . . . . ?
C2 C1 O4 C5 117.81(17) . . . . ?
C4 C1 O4 C5 2.65(12) . . . . ?
C4D C5 O4D C1 2.58(12) . . . . ?
C15 C5 O4D C1 -110.54(14) . . . . ?
C6 C5 O4D C1 116.05(14) . . . . ?
C4D C1 O4D C5 -2.57(12) . . . . ?
C3 C1 O4D C5 109.84(18) . . . . ?
C2 C1 O4D C5 -115.85(18) . . . . ?
C15 C5 C4D O1D -63.3(10) . . . . ?
O4D C5 C4D O1D -178.8(9) . . . . ?
C6 C5 C4D O1D 64.3(10) . . . . ?
C15 C5 C4D C1 112.89(14) . . . . ?
O4D C5 C4D C1 -2.65(12) . . . . ?
C6 C5 C4D C1 -119.52(14) . . . . ?
C3 C1 C4D O1D 63.4(6) . . . . ?
C2 C1 C4D O1D -64.6(6) . . . . ?
O4D C1 C4D O1D -179.7(6) . . . . ?
C3 C1 C4D C5 -114.21(16) . . . . ?
C2 C1 C4D C5 117.81(17) . . . . ?
O4D C1 C4D C5 2.65(12) . . . . ?

_refine_diff_density_max         0.163
_refine_diff_density_min         -0.144
_refine_diff_density_rms         0.030



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_KB950_0m
_database_code_depnum_ccdc_archive 'CCDC 2295368'
loop_
_audit_author_name
_audit_author_address
'Jagadeesh Babu Nanubolu'
;CSIR Indian Institute of Chemical Technology
India
;
_audit_update_record             
;
2023-09-16 deposited with the CCDC.	2024-01-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        
2-hydroxy-1-(4-hydroxyphenyl)-2-methylpropan-1-one
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H12 O3'
_chemical_formula_sum            'C10 H12 O3'
_chemical_formula_weight         180.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.8036(2)
_cell_length_b                   21.7067(4)
_cell_length_c                   9.8524(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.1478(8)
_cell_angle_gamma                90
_cell_volume                     1875.17(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    9935
_cell_measurement_theta_min      2.277
_cell_measurement_theta_max      27.572

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_F_000             768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    0.094
_shelx_estimated_absorpt_T_min   0.976
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6546
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON III C7 HPAD'
_diffrn_measurement_method       'ω and φ'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31550
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.278
_diffrn_reflns_theta_max         30.468
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             5603
_reflns_number_gt                3636
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0587P)²+0.3237P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5603
_refine_ls_number_parameters     255
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0482
_refine_ls_wR_factor_ref         0.1382
_refine_ls_wR_factor_gt          0.1200
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.14912(16) 0.59338(6) 1.22681(13) 0.0425(3) Uani 1 1 d . . . . .
C2A C 0.28162(16) 0.56286(6) 1.20173(13) 0.0417(3) Uani 1 1 d . . . . .
H2A H 0.352303 0.552188 1.273735 0.050 Uiso 1 1 calc R U . . .
C3A C 0.30884(15) 0.54827(6) 1.07003(13) 0.0413(3) Uani 1 1 d . . . . .
H3A H 0.397774 0.527288 1.054590 0.050 Uiso 1 1 calc R U . . .
C4A C 0.20685(15) 0.56407(6) 0.95959(12) 0.0385(3) Uani 1 1 d . . . . .
C5A C 0.07537(17) 0.59579(8) 0.98692(14) 0.0546(4) Uani 1 1 d . . . . .
H5A H 0.006066 0.607729 0.914919 0.065 Uiso 1 1 calc R U . . .
C6A C 0.04587(18) 0.60985(8) 1.11864(15) 0.0589(4) Uani 1 1 d . . . . .
H6A H -0.043442 0.630415 1.134720 0.071 Uiso 1 1 calc R U . . .
C7A C 0.24600(15) 0.54548(6) 0.82142(13) 0.0387(3) Uani 1 1 d . . . . .
C8A C 0.17506(15) 0.57689(6) 0.69134(12) 0.0384(3) Uani 1 1 d . . . . .
C9A C 0.01403(18) 0.55299(9) 0.65765(16) 0.0649(5) Uani 1 1 d . . . . .
H9AA H -0.028158 0.570748 0.573302 0.097 Uiso 1 1 calc R U . . .
H9AB H -0.047844 0.564172 0.729207 0.097 Uiso 1 1 calc R U . . .
H9AC H 0.016259 0.508955 0.649118 0.097 Uiso 1 1 calc R U . . .
C10A C 0.1857(2) 0.64642(7) 0.69984(16) 0.0611(4) Uani 1 1 d . . . . .
H10A H 0.153440 0.663929 0.612511 0.092 Uiso 1 1 calc R U . . .
H10B H 0.289268 0.658214 0.726102 0.092 Uiso 1 1 calc R U . . .
H10C H 0.121117 0.661192 0.766297 0.092 Uiso 1 1 calc R U . . .
O1A O 0.11575(14) 0.60857(5) 1.35400(10) 0.0576(3) Uani 1 1 d . . . . .
H1AO H 0.172(3) 0.5885(11) 1.417(2) 0.095(7) Uiso 1 1 d . . . . .
O2A O 0.33770(13) 0.50404(5) 0.80953(10) 0.0564(3) Uani 1 1 d . . . . .
O3A O 0.26334(12) 0.56015(5) 0.58147(9) 0.0488(3) Uani 1 1 d . . . . .
H3AO H 0.300(3) 0.5227(11) 0.599(2) 0.097(7) Uiso 1 1 d . . . . .
C1B C 0.36352(18) 0.31758(7) 0.07343(14) 0.0488(3) Uani 1 1 d . . . . .
C2B C 0.36224(18) 0.37948(7) 0.10673(14) 0.0495(3) Uani 1 1 d . . . . .
H2B H 0.360322 0.409172 0.038550 0.059 Uiso 1 1 calc R U . . .
C3B C 0.36380(16) 0.39693(6) 0.24101(14) 0.0450(3) Uani 1 1 d . . . . .
H3B H 0.364215 0.438665 0.262360 0.054 Uiso 1 1 calc R U . . .
C4B C 0.36480(14) 0.35390(6) 0.34600(13) 0.0383(3) Uani 1 1 d . . . . .
C5B C 0.36590(16) 0.29157(6) 0.30918(14) 0.0440(3) Uani 1 1 d . . . . .
H5B H 0.366806 0.261635 0.376783 0.053 Uiso 1 1 calc R U . . .
C6B C 0.36567(17) 0.27371(7) 0.17546(15) 0.0476(3) Uani 1 1 d . . . . .
H6B H 0.366970 0.232062 0.153444 0.057 Uiso 1 1 calc R U . . .
C7B C 0.36326(15) 0.37715(6) 0.48680(13) 0.0405(3) Uani 1 1 d . . . . .
C8B C 0.35896(16) 0.33377(6) 0.60979(13) 0.0427(3) Uani 1 1 d . . . . .
C9B C 0.21347(18) 0.29533(8) 0.59987(17) 0.0559(4) Uani 1 1 d . . . . .
H9BA H 0.126762 0.321835 0.581571 0.084 Uiso 1 1 calc R U . . .
H9BB H 0.205614 0.274043 0.684363 0.084 Uiso 1 1 calc R U . . .
H9BC H 0.216418 0.265895 0.527422 0.084 Uiso 1 1 calc R U . . .
C10B C 0.50421(18) 0.29540(8) 0.63052(17) 0.0557(4) Uani 1 1 d . . . . .
H10D H 0.506067 0.266009 0.557881 0.084 Uiso 1 1 calc R U . . .
H10E H 0.506624 0.274071 0.716046 0.084 Uiso 1 1 calc R U . . .
H10F H 0.591429 0.321957 0.630700 0.084 Uiso 1 1 calc R U . . .
O1B O 0.36186(19) 0.29697(7) -0.05591(12) 0.0798(4) Uani 1 1 d . . . . .
H1BO H 0.361(3) 0.3290(12) -0.110(3) 0.103(8) Uiso 1 1 d . . . . .
O2B O 0.36385(15) 0.43252(5) 0.50930(11) 0.0607(3) Uani 1 1 d . . . . .
O3B O 0.35404(15) 0.37158(6) 0.72847(11) 0.0621(3) Uani 1 1 d D . . . .
H3BO H 0.354(2) 0.4091(7) 0.699(2) 0.081(7) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1A O1A 1.3532(16) . ?
C1A C2A 1.3830(19) . ?
C1A C6A 1.384(2) . ?
C2A C3A 1.3773(18) . ?
C2A H2A 0.9300 . ?
C3A C4A 1.3902(18) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.3937(19) . ?
C4A C7A 1.4896(17) . ?
C5A C6A 1.380(2) . ?
C5A H5A 0.9300 . ?
C6A H6A 0.9300 . ?
C7A O2A 1.2213(15) . ?
C7A C8A 1.5342(18) . ?
C8A O3A 1.4348(15) . ?
C8A C10A 1.514(2) . ?
C8A C9A 1.518(2) . ?
C9A H9AA 0.9600 . ?
C9A H9AB 0.9600 . ?
C9A H9AC 0.9600 . ?
C10A H10A 0.9600 . ?
C10A H10B 0.9600 . ?
C10A H10C 0.9600 . ?
O1A H1AO 0.87(2) . ?
O3A H3AO 0.89(2) . ?
C1B O1B 1.3494(18) . ?
C1B C2B 1.383(2) . ?
C1B C6B 1.383(2) . ?
C2B C3B 1.375(2) . ?
C2B H2B 0.9300 . ?
C3B C4B 1.3932(19) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.4010(19) . ?
C4B C7B 1.4773(18) . ?
C5B C6B 1.373(2) . ?
C5B H5B 0.9300 . ?
C6B H6B 0.9300 . ?
C7B O2B 1.2222(16) . ?
C7B C8B 1.5377(19) . ?
C8B O3B 1.4325(17) . ?
C8B C10B 1.524(2) . ?
C8B C9B 1.524(2) . ?
C9B H9BA 0.9600 . ?
C9B H9BB 0.9600 . ?
C9B H9BC 0.9600 . ?
C10B H10D 0.9600 . ?
C10B H10E 0.9600 . ?
C10B H10F 0.9600 . ?
O1B H1BO 0.87(3) . ?
O3B H3BO 0.865(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1A C1A C2A 122.61(12) . . ?
O1A C1A C6A 117.90(12) . . ?
C2A C1A C6A 119.49(12) . . ?
C3A C2A C1A 119.96(12) . . ?
C3A C2A H2A 120.0 . . ?
C1A C2A H2A 120.0 . . ?
C2A C3A C4A 121.73(12) . . ?
C2A C3A H3A 119.1 . . ?
C4A C3A H3A 119.1 . . ?
C3A C4A C5A 117.39(12) . . ?
C3A C4A C7A 117.53(11) . . ?
C5A C4A C7A 125.08(12) . . ?
C6A C5A C4A 121.36(13) . . ?
C6A C5A H5A 119.3 . . ?
C4A C5A H5A 119.3 . . ?
C5A C6A C1A 120.06(13) . . ?
C5A C6A H6A 120.0 . . ?
C1A C6A H6A 120.0 . . ?
O2A C7A C4A 119.76(12) . . ?
O2A C7A C8A 118.05(11) . . ?
C4A C7A C8A 122.19(11) . . ?
O3A C8A C10A 105.02(11) . . ?
O3A C8A C9A 107.87(11) . . ?
C10A C8A C9A 113.86(13) . . ?
O3A C8A C7A 108.08(10) . . ?
C10A C8A C7A 112.23(11) . . ?
C9A C8A C7A 109.45(12) . . ?
C8A C9A H9AA 109.5 . . ?
C8A C9A H9AB 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
C8A C9A H9AC 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C8A C10A H10A 109.5 . . ?
C8A C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
C8A C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C1A O1A H1AO 112.5(15) . . ?
C8A O3A H3AO 107.5(15) . . ?
O1B C1B C2B 123.11(14) . . ?
O1B C1B C6B 117.15(14) . . ?
C2B C1B C6B 119.74(13) . . ?
C3B C2B C1B 119.74(13) . . ?
C3B C2B H2B 120.1 . . ?
C1B C2B H2B 120.1 . . ?
C2B C3B C4B 121.91(13) . . ?
C2B C3B H3B 119.0 . . ?
C4B C3B H3B 119.0 . . ?
C3B C4B C5B 117.06(12) . . ?
C3B C4B C7B 117.92(12) . . ?
C5B C4B C7B 125.02(12) . . ?
C6B C5B C4B 121.44(13) . . ?
C6B C5B H5B 119.3 . . ?
C4B C5B H5B 119.3 . . ?
C5B C6B C1B 120.10(13) . . ?
C5B C6B H6B 119.9 . . ?
C1B C6B H6B 119.9 . . ?
O2B C7B C4B 120.40(12) . . ?
O2B C7B C8B 117.34(12) . . ?
C4B C7B C8B 122.26(11) . . ?
O3B C8B C10B 106.86(12) . . ?
O3B C8B C9B 106.21(12) . . ?
C10B C8B C9B 113.54(13) . . ?
O3B C8B C7B 107.28(11) . . ?
C10B C8B C7B 111.13(11) . . ?
C9B C8B C7B 111.38(12) . . ?
C8B C9B H9BA 109.5 . . ?
C8B C9B H9BB 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
C8B C9B H9BC 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C8B C10B H10D 109.5 . . ?
C8B C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C8B C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C1B O1B H1BO 107.9(16) . . ?
C8B O3B H3BO 105.4(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1A C1A C2A C3A 179.57(13) . . . . ?
C6A C1A C2A C3A -1.0(2) . . . . ?
C1A C2A C3A C4A 0.8(2) . . . . ?
C2A C3A C4A C5A 0.4(2) . . . . ?
C2A C3A C4A C7A -179.26(13) . . . . ?
C3A C4A C5A C6A -1.3(2) . . . . ?
C7A C4A C5A C6A 178.27(15) . . . . ?
C4A C5A C6A C1A 1.1(3) . . . . ?
O1A C1A C6A C5A 179.51(15) . . . . ?
C2A C1A C6A C5A 0.0(3) . . . . ?
C3A C4A C7A O2A 20.2(2) . . . . ?
C5A C4A C7A O2A -159.35(15) . . . . ?
C3A C4A C7A C8A -159.56(13) . . . . ?
C5A C4A C7A C8A 20.9(2) . . . . ?
O2A C7A C8A O3A -14.51(17) . . . . ?
C4A C7A C8A O3A 165.29(12) . . . . ?
O2A C7A C8A C10A -129.85(15) . . . . ?
C4A C7A C8A C10A 49.96(18) . . . . ?
O2A C7A C8A C9A 102.72(15) . . . . ?
C4A C7A C8A C9A -77.47(16) . . . . ?
O1B C1B C2B C3B 179.88(16) . . . . ?
C6B C1B C2B C3B 0.3(2) . . . . ?
C1B C2B C3B C4B -0.8(2) . . . . ?
C2B C3B C4B C5B 0.7(2) . . . . ?
C2B C3B C4B C7B -178.77(13) . . . . ?
C3B C4B C5B C6B -0.1(2) . . . . ?
C7B C4B C5B C6B 179.30(13) . . . . ?
C4B C5B C6B C1B -0.3(2) . . . . ?
O1B C1B C6B C5B -179.35(14) . . . . ?
C2B C1B C6B C5B 0.3(2) . . . . ?
C3B C4B C7B O2B -1.27(19) . . . . ?
C5B C4B C7B O2B 179.30(14) . . . . ?
C3B C4B C7B C8B 177.99(12) . . . . ?
C5B C4B C7B C8B -1.5(2) . . . . ?
O2B C7B C8B O3B 0.92(17) . . . . ?
C4B C7B C8B O3B -178.36(12) . . . . ?
O2B C7B C8B C10B -115.57(15) . . . . ?
C4B C7B C8B C10B 65.16(16) . . . . ?
O2B C7B C8B C9B 116.76(15) . . . . ?
C4B C7B C8B C9B -62.52(16) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1A H1AO O3A 0.87(2) 1.85(2) 2.7006(15) 164(2) 1_556 yes
O3A H3AO O2A 0.89(2) 2.11(2) 2.5878(14) 112.9(18) . yes
O3A H3AO O2B 0.89(2) 2.24(2) 3.0127(15) 146(2) . yes
O1B H1BO O3B 0.87(3) 1.84(3) 2.6673(18) 157(2) 1_554 yes
O3B H3BO O2A 0.865(15) 2.341(18) 2.9911(16) 132.2(17) . yes
O3B H3BO O2B 0.865(15) 1.947(19) 2.5404(16) 124.7(17) . yes

_refine_diff_density_max         0.240
_refine_diff_density_min         -0.174
_refine_diff_density_rms         0.035



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile'
