# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry B.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_final1_a
_database_code_depnum_ccdc_archive 'CCDC 2141593'
loop_
_audit_author_name
_audit_author_address
'Kavyashree P'
;Indian institute of science education and research, Bhopal
India
;
_audit_update_record             
;
2022-04-23 deposited with the CCDC.	2022-06-08 downloaded from the CCDC.
;
_audit_creation_date             2021-10-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H17 N O2'
_chemical_formula_sum            'C19 H17 N O2'
_chemical_formula_weight         291.33
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   11.252(15)
_cell_length_b                   9.256(6)
_cell_length_c                   15.208(12)
_cell_angle_alpha                90
_cell_angle_beta                 106.89(5)
_cell_angle_gamma                90
_cell_volume                     1516(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8531
_cell_measurement_temperature    302(2)
_cell_measurement_theta_max      25.78
_cell_measurement_theta_min      2.60
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needdle
_exptl_crystal_F_000             616
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1023
_diffrn_reflns_av_unetI/netI     0.0798
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31225
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.003
_diffrn_reflns_theta_min         2.608
_diffrn_ambient_temperature      302.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2126
_reflns_number_total             3645
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3645
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1127
_refine_ls_R_factor_gt           0.0707
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1020P)²+0.0150P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1720
_refine_ls_wR_factor_ref         0.1972
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C008(H008), C009(H009), C00A(H00A), C00B(H00B), C00C(H00C), C00F(H00F),
 C00G(H00G), C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K)
2.b Idealised Me refined as rotating group:
 C00L(H00D,H00E,H00L), C00M(H00M,H00N,H00O)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
O001 O 0.85478(11) 0.47809(13) 0.56178(8) 0.0583(4) Uani 1 1 d . . . . .
O002 O 1.11224(14) 0.16851(17) 0.56993(10) 0.0851(5) Uani 1 1 d . . . . .
N003 N 0.20100(16) 0.6031(2) 0.13125(12) 0.0714(5) Uani 1 1 d . . . . .
C004 C 1.05189(16) 0.37143(17) 0.63967(12) 0.0506(4) Uani 1 1 d . . . . .
C005 C 0.52824(16) 0.52847(18) 0.34511(12) 0.0521(4) Uani 1 1 d . . . . .
C006 C 0.83779(17) 0.37943(19) 0.49334(12) 0.0529(5) Uani 1 1 d . . . . .
C007 C 0.96112(17) 0.47378(17) 0.63416(12) 0.0517(5) Uani 1 1 d . . . . .
C008 C 0.92176(17) 0.2755(2) 0.49484(13) 0.0588(5) Uani 1 1 d . . . . .
H008 H 0.905426 0.209346 0.446760 0.071 Uiso 1 1 calc R . . . .
C009 C 0.43068(18) 0.60718(18) 0.35882(13) 0.0576(5) Uani 1 1 d . . . . .
H009 H 0.438512 0.644845 0.416925 0.069 Uiso 1 1 calc R . . . .
C00A C 1.15747(18) 0.3776(2) 0.71551(13) 0.0607(5) Uani 1 1 d . . . . .
H00A H 1.220166 0.309626 0.721385 0.073 Uiso 1 1 calc R . . . .
C00B C 0.51284(17) 0.4786(2) 0.25612(13) 0.0582(5) Uani 1 1 d . . . . .
H00B H 0.576952 0.426818 0.243693 0.070 Uiso 1 1 calc R . . . .
C00C C 0.40669(18) 0.5032(2) 0.18650(13) 0.0587(5) Uani 1 1 d . . . . .
H00C H 0.400633 0.468640 0.127930 0.070 Uiso 1 1 calc R . . . .
C00D C 1.03464(17) 0.2626(2) 0.56708(13) 0.0571(5) Uani 1 1 d . . . . .
C00E C 0.30683(17) 0.57926(18) 0.20142(12) 0.0542(5) Uani 1 1 d . . . . .
C00F C 0.72381(18) 0.4007(2) 0.42100(13) 0.0578(5) Uani 1 1 d . . . . .
H00F H 0.708301 0.338559 0.370885 0.069 Uiso 1 1 calc R . . . .
C00G C 0.32314(18) 0.6318(2) 0.29026(13) 0.0585(5) Uani 1 1 d . . . . .
H00G H 0.259706 0.684416 0.303016 0.070 Uiso 1 1 calc R . . . .
C00H C 0.63943(18) 0.50036(19) 0.41943(13) 0.0566(5) Uani 1 1 d . . . . .
H00H H 0.652828 0.558351 0.471339 0.068 Uiso 1 1 calc R . . . .
C00I C 1.1702(2) 0.4814(2) 0.78096(14) 0.0686(6) Uani 1 1 d . . . . .
H00I H 1.241270 0.483983 0.831005 0.082 Uiso 1 1 calc R . . . .
C00J C 0.9734(2) 0.5796(2) 0.69979(14) 0.0694(6) Uani 1 1 d . . . . .
H00J H 0.911335 0.648253 0.694423 0.083 Uiso 1 1 calc R . . . .
C00K C 1.0784(2) 0.5820(2) 0.77313(15) 0.0743(6) Uani 1 1 d . . . . .
H00K H 1.087538 0.652656 0.818080 0.089 Uiso 1 1 calc R . . . .
C00L C 0.10841(19) 0.7007(2) 0.14331(17) 0.0803(7) Uani 1 1 d . . . . .
H00D H 0.077109 0.666372 0.191871 0.120 Uiso 1 1 calc GR . . . .
H00E H 0.041590 0.706497 0.087297 0.120 Uiso 1 1 calc GR . . . .
H00L H 0.144393 0.794719 0.158853 0.120 Uiso 1 1 calc GR . . . .
C00M C 0.1867(2) 0.5441(3) 0.04132(15) 0.0927(8) Uani 1 1 d . . . . .
H00M H 0.246985 0.586760 0.015665 0.139 Uiso 1 1 calc GR . . . .
H00N H 0.104695 0.564663 0.002352 0.139 Uiso 1 1 calc GR . . . .
H00O H 0.198989 0.441406 0.045898 0.139 Uiso 1 1 calc GR . . . .


_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
O001 C006 1.356(2) . ?
O001 C007 1.371(3) . ?
O002 C00D 1.225(2) . ?
N003 C00E 1.366(3) . ?
N003 C00L 1.430(3) . ?
N003 C00M 1.438(3) . ?
C004 C007 1.378(3) . ?
C004 C00A 1.396(3) . ?
C004 C00D 1.465(3) . ?
C005 C009 1.383(3) . ?
C005 C00B 1.392(3) . ?
C005 C00H 1.445(3) . ?
C006 C008 1.344(3) . ?
C006 C00F 1.440(3) . ?
C007 C00J 1.376(3) . ?
C008 C00D 1.422(3) . ?
C009 C00G 1.367(3) . ?
C00A C00I 1.360(3) . ?
C00B C00C 1.366(3) . ?
C00C C00E 1.399(3) . ?
C00E C00G 1.397(3) . ?
C00F C00H 1.319(3) . ?
C00I C00K 1.370(3) . ?
C00J C00K 1.370(3) . ?

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
C006 O001 C007 119.49(14) . . ?
C00E N003 C00L 120.25(18) . . ?
C00E N003 C00M 120.83(18) . . ?
C00L N003 C00M 118.54(17) . . ?
C007 C004 C00A 117.38(18) . . ?
C007 C004 C00D 119.57(17) . . ?
C00A C004 C00D 123.05(17) . . ?
C009 C005 C00B 116.19(17) . . ?
C009 C005 C00H 121.44(18) . . ?
C00B C005 C00H 122.38(18) . . ?
O001 C006 C00F 112.96(16) . . ?
C008 C006 O001 121.84(17) . . ?
C008 C006 C00F 125.20(18) . . ?
O001 C007 C004 121.84(17) . . ?
O001 C007 C00J 116.21(17) . . ?
C00J C007 C004 121.94(18) . . ?
C006 C008 C00D 122.58(18) . . ?
C00G C009 C005 122.55(18) . . ?
C00I C00A C004 121.14(19) . . ?
C00C C00B C005 122.16(18) . . ?
C00B C00C C00E 121.38(19) . . ?
O002 C00D C004 121.67(18) . . ?
O002 C00D C008 123.65(19) . . ?
C008 C00D C004 114.68(16) . . ?
N003 C00E C00C 120.88(18) . . ?
N003 C00E C00G 122.61(18) . . ?
C00G C00E C00C 116.48(17) . . ?
C00H C00F C006 125.87(18) . . ?
C009 C00G C00E 121.20(18) . . ?
C00F C00H C005 126.52(19) . . ?
C00A C00I C00K 119.97(19) . . ?
C00K C00J C007 118.89(19) . . ?
C00J C00K C00I 120.7(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
