# Supplementary Information (SI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_1
_audit_block_doi                 10.5517/ccdc.csd.cc2lkylq
_database_code_depnum_ccdc_archive 'CCDC 2400534'
loop_
_audit_author_name
_audit_author_address
'Hui Luo'
;ningxia university
China
;
_audit_update_record             
;
2024-11-05 deposited with the CCDC.	2025-10-08 downloaded from the CCDC.
;
_audit_creation_date             2024-11-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6403)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C24 H18 O'
_chemical_formula_sum            'C24 H18 O'
_chemical_formula_weight         322.38
_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'
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 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   13.582(4)
_cell_length_b                   6.928(2)
_cell_length_c                   18.231(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.755(8)
_cell_angle_gamma                90.00
_cell_volume                     1709.5(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2252
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      18.58
_cell_measurement_theta_min      2.59
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6640
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0778 before and 0.0681 after correction.
The Ratio of minimum to maximum transmission is 0.8910.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.1093
_diffrn_reflns_av_unetI/netI     0.0847
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26164
_diffrn_reflns_theta_full        25.12
_diffrn_reflns_theta_max         25.12
_diffrn_reflns_theta_min         2.24
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                1327
_reflns_number_total             3026
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3026
_refine_ls_number_restraints     174
_refine_ls_R_factor_all          0.2248
_refine_ls_R_factor_gt           0.0971
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0979P)²+2.2709P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2184
_refine_ls_wR_factor_ref         0.2875
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
3.a Ternary CH refined with riding coordinates:
 C004(H004)
3.b Secondary CH2 refined with riding coordinates:
 C00G(H00A,H00C), C00M(H00G,H00L)
3.c Aromatic/amide H refined with riding coordinates:
 C003(H003), C008(H008), C00B(H00B), C00D(H00D), C00E(H00E), C00F(H00F),
 C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K), C00N(H00N), C00O(H00O),
 C00P(H00P)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C001 C 0.5353(4) 0.4390(7) 0.6242(3) 0.0568(12) Uani 1 1 d U . .
C002 C 0.6221(4) 0.4665(7) 0.5862(3) 0.0582(13) Uani 1 1 d U . .
C003 C 0.5163(4) 0.2653(8) 0.6614(3) 0.0643(14) Uani 1 1 d U . .
H003 H 0.5613 0.1642 0.6614 0.077 Uiso 1 1 calc R . .
C004 C 0.6975(4) 0.3051(8) 0.5837(3) 0.0655(14) Uani 1 1 d U . .
H004 H 0.6599 0.1854 0.5749 0.079 Uiso 1 1 calc R . .
C005 C 0.7636(4) 0.2748(8) 0.6540(3) 0.0705(14) Uani 1 1 d U . .
C006 C 0.8901(4) 0.1884(9) 0.7773(3) 0.0770(15) Uani 1 1 d U . .
C007 C 0.4650(4) 0.5913(8) 0.6265(3) 0.0690(14) Uani 1 1 d U . .
C008 C 0.7743(4) 0.4060(9) 0.7077(3) 0.0776(16) Uani 1 1 d U . .
H008 H 0.7402 0.5223 0.7030 0.093 Uiso 1 1 calc R . .
C009 C 0.8412(4) 0.3659(9) 0.7753(3) 0.0791(15) Uani 1 1 d U . .
C00A C 0.6360(4) 0.6425(8) 0.5525(3) 0.0743(15) Uani 1 1 d U . .
C00B C 0.4329(4) 0.2443(9) 0.6974(3) 0.0798(16) Uani 1 1 d U . .
H00B H 0.4212 0.1276 0.7203 0.096 Uiso 1 1 calc R . .
O00C O 0.7388(5) 0.8403(8) 0.4875(3) 0.160(2) Uani 1 1 d U . .
C00D C 0.3805(4) 0.5625(10) 0.6654(3) 0.0827(17) Uani 1 1 d U . .
H00D H 0.3344 0.6614 0.6669 0.099 Uiso 1 1 calc R . .
C00E C 0.5628(5) 0.7891(8) 0.5548(3) 0.0890(18) Uani 1 1 d U . .
H00E H 0.5718 0.9051 0.5306 0.107 Uiso 1 1 calc R . .
C00F C 0.4823(5) 0.7659(8) 0.5903(3) 0.0863(17) Uani 1 1 d U . .
H00F H 0.4369 0.8660 0.5913 0.104 Uiso 1 1 calc R . .
C00G C 0.7608(4) 0.3291(9) 0.5187(3) 0.0849(17) Uani 1 1 d U . .
H00A H 0.8140 0.2354 0.5227 0.102 Uiso 1 1 calc R . .
H00C H 0.7207 0.3045 0.4731 0.102 Uiso 1 1 calc R . .
C00H C 0.3648(4) 0.3938(10) 0.7005(3) 0.0860(17) Uani 1 1 d U . .
H00H H 0.3092 0.3782 0.7265 0.103 Uiso 1 1 calc R . .
C00I C 0.8161(4) 0.0984(9) 0.6629(4) 0.0919(18) Uani 1 1 d U . .
H00I H 0.8067 0.0063 0.6259 0.110 Uiso 1 1 calc R . .
C00J C 0.8503(5) 0.4960(11) 0.8298(4) 0.104(2) Uani 1 1 d U . .
H00J H 0.8159 0.6122 0.8268 0.125 Uiso 1 1 calc R . .
C00K C 0.8795(5) 0.0560(10) 0.7227(4) 0.0987(19) Uani 1 1 d U . .
H00K H 0.9142 -0.0598 0.7258 0.118 Uiso 1 1 calc R . .
C00L C 0.7276(6) 0.6839(11) 0.5160(4) 0.0991(19) Uani 1 1 d U . .
C00M C 0.8035(5) 0.5289(10) 0.5166(3) 0.0987(19) Uani 1 1 d U . .
H00G H 0.8503 0.5464 0.5593 0.118 Uiso 1 1 calc R . .
H00L H 0.8394 0.5415 0.4730 0.118 Uiso 1 1 calc R . .
C00N C 0.9571(4) 0.1470(12) 0.8449(4) 0.107(2) Uani 1 1 d U . .
H00N H 0.9931 0.0327 0.8493 0.129 Uiso 1 1 calc R . .
C00O C 0.9640(5) 0.2777(13) 0.8983(4) 0.109(2) Uani 1 1 d U . .
H00O H 1.0037 0.2524 0.9413 0.131 Uiso 1 1 calc R . .
C00P C 0.9138(5) 0.4487(13) 0.8914(4) 0.112(2) Uani 1 1 d U . .
H00P H 0.9223 0.5378 0.9296 0.134 Uiso 1 1 calc R . .


_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
C001 C002 1.428(7) . ?
C001 C003 1.416(7) . ?
C001 C007 1.426(7) . ?
C002 C004 1.519(7) . ?
C002 C00A 1.386(7) . ?
C003 H003 0.9300 . ?
C003 C00B 1.362(7) . ?
C004 H004 0.9800 . ?
C004 C005 1.517(7) . ?
C004 C00G 1.530(7) . ?
C005 C008 1.334(7) . ?
C005 C00I 1.417(8) . ?
C006 C009 1.396(8) . ?
C006 C00K 1.352(8) . ?
C006 C00N 1.498(8) . ?
C007 C00D 1.412(8) . ?
C007 C00F 1.407(8) . ?
C008 H008 0.9300 . ?
C008 C009 1.496(8) . ?
C009 C00J 1.340(8) . ?
C00A C00E 1.424(8) . ?
C00A C00L 1.486(9) . ?
C00B H00B 0.9300 . ?
C00B C00H 1.393(8) . ?
O00C C00L 1.217(8) . ?
C00D H00D 0.9300 . ?
C00D C00H 1.358(8) . ?
C00E H00E 0.9300 . ?
C00E C00F 1.325(8) . ?
C00F H00F 0.9300 . ?
C00G H00A 0.9700 . ?
C00G H00C 0.9700 . ?
C00G C00M 1.502(8) . ?
C00H H00H 0.9300 . ?
C00I H00I 0.9300 . ?
C00I C00K 1.364(8) . ?
C00J H00J 0.9300 . ?
C00J C00P 1.396(8) . ?
C00K H00K 0.9300 . ?
C00L C00M 1.487(9) . ?
C00M H00G 0.9700 . ?
C00M H00L 0.9700 . ?
C00N H00N 0.9300 . ?
C00N C00O 1.328(9) . ?
C00O H00O 0.9300 . ?
C00O C00P 1.368(10) . ?
C00P H00P 0.9300 . ?

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
C002 C001 C007 119.9(5) . . ?
C003 C001 C002 122.4(5) . . ?
C003 C001 C007 117.7(5) . . ?
C001 C002 C004 120.2(4) . . ?
C00A C002 C001 118.7(5) . . ?
C00A C002 C004 121.1(5) . . ?
C001 C003 H003 119.6 . . ?
C00B C003 C001 120.9(5) . . ?
C00B C003 H003 119.6 . . ?
C002 C004 H004 106.5 . . ?
C002 C004 C00G 111.5(5) . . ?
C005 C004 C002 115.4(4) . . ?
C005 C004 H004 106.5 . . ?
C005 C004 C00G 109.8(4) . . ?
C00G C004 H004 106.5 . . ?
C008 C005 C004 123.1(5) . . ?
C008 C005 C00I 118.7(6) . . ?
C00I C005 C004 118.2(5) . . ?
C009 C006 C00N 116.4(6) . . ?
C00K C006 C009 123.8(6) . . ?
C00K C006 C00N 119.7(6) . . ?
C00D C007 C001 119.0(5) . . ?
C00D C007 C00F 122.1(6) . . ?
C00F C007 C001 118.9(6) . . ?
C005 C008 H008 120.0 . . ?
C005 C008 C009 120.0(6) . . ?
C009 C008 H008 120.0 . . ?
C006 C009 C008 116.1(6) . . ?
C00J C009 C006 124.0(6) . . ?
C00J C009 C008 119.9(6) . . ?
C002 C00A C00E 119.6(6) . . ?
C002 C00A C00L 121.2(6) . . ?
C00E C00A C00L 119.2(6) . . ?
C003 C00B H00B 119.3 . . ?
C003 C00B C00H 121.5(6) . . ?
C00H C00B H00B 119.3 . . ?
C007 C00D H00D 119.2 . . ?
C00H C00D C007 121.6(6) . . ?
C00H C00D H00D 119.2 . . ?
C00A C00E H00E 118.9 . . ?
C00F C00E C00A 122.3(6) . . ?
C00F C00E H00E 118.9 . . ?
C007 C00F H00F 119.7 . . ?
C00E C00F C007 120.7(6) . . ?
C00E C00F H00F 119.7 . . ?
C004 C00G H00A 109.4 . . ?
C004 C00G H00C 109.4 . . ?
H00A C00G H00C 108.0 . . ?
C00M C00G C004 111.2(5) . . ?
C00M C00G H00A 109.4 . . ?
C00M C00G H00C 109.4 . . ?
C00B C00H H00H 120.4 . . ?
C00D C00H C00B 119.3(6) . . ?
C00D C00H H00H 120.4 . . ?
C005 C00I H00I 118.1 . . ?
C00K C00I C005 123.7(7) . . ?
C00K C00I H00I 118.1 . . ?
C009 C00J H00J 121.6 . . ?
C009 C00J C00P 116.8(7) . . ?
C00P C00J H00J 121.6 . . ?
C006 C00K C00I 117.6(6) . . ?
C006 C00K H00K 121.2 . . ?
C00I C00K H00K 121.2 . . ?
C00A C00L C00M 117.6(6) . . ?
O00C C00L C00A 120.1(8) . . ?
O00C C00L C00M 122.3(7) . . ?
C00G C00M H00G 108.9 . . ?
C00G C00M H00L 108.9 . . ?
C00L C00M C00G 113.4(5) . . ?
C00L C00M H00G 108.9 . . ?
C00L C00M H00L 108.9 . . ?
H00G C00M H00L 107.7 . . ?
C006 C00N H00N 120.8 . . ?
C00O C00N C006 118.3(7) . . ?
C00O C00N H00N 120.8 . . ?
C00N C00O H00O 119.4 . . ?
C00N C00O C00P 121.2(7) . . ?
C00P C00O H00O 119.4 . . ?
C00J C00P H00P 118.4 . . ?
C00O C00P C00J 123.2(7) . . ?
C00O C00P H00P 118.4 . . ?

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
C001 C002 C004 C005 -76.0(6) . . . . ?
C001 C002 C004 C00G 157.8(4) . . . . ?
C001 C002 C00A C00E -1.6(7) . . . . ?
C001 C002 C00A C00L 176.3(5) . . . . ?
C001 C003 C00B C00H -1.8(8) . . . . ?
C001 C007 C00D C00H 0.1(8) . . . . ?
C001 C007 C00F C00E -0.3(8) . . . . ?
C002 C001 C003 C00B 179.7(5) . . . . ?
C002 C001 C007 C00D -179.0(4) . . . . ?
C002 C001 C007 C00F 0.8(7) . . . . ?
C002 C004 C005 C008 -16.7(7) . . . . ?
C002 C004 C005 C00I 163.2(5) . . . . ?
C002 C004 C00G C00M 50.8(6) . . . . ?
C002 C00A C00E C00F 2.2(9) . . . . ?
C002 C00A C00L O00C -179.1(6) . . . . ?
C002 C00A C00L C00M 0.4(8) . . . . ?
C003 C001 C002 C004 1.0(7) . . . . ?
C003 C001 C002 C00A -178.6(4) . . . . ?
C003 C001 C007 C00D -0.1(7) . . . . ?
C003 C001 C007 C00F 179.7(4) . . . . ?
C003 C00B C00H C00D 1.8(9) . . . . ?
C004 C002 C00A C00E 178.8(5) . . . . ?
C004 C002 C00A C00L -3.3(7) . . . . ?
C004 C005 C008 C009 -179.7(4) . . . . ?
C004 C005 C00I C00K 178.3(5) . . . . ?
C004 C00G C00M C00L -54.8(7) . . . . ?
C005 C004 C00G C00M -78.4(6) . . . . ?
C005 C008 C009 C006 0.5(7) . . . . ?
C005 C008 C009 C00J -178.5(6) . . . . ?
C005 C00I C00K C006 2.1(9) . . . . ?
C006 C009 C00J C00P 0.8(9) . . . . ?
C006 C00N C00O C00P -2.0(10) . . . . ?
C007 C001 C002 C004 179.8(4) . . . . ?
C007 C001 C002 C00A 0.2(7) . . . . ?
C007 C001 C003 C00B 0.9(7) . . . . ?
C007 C00D C00H C00B -1.0(9) . . . . ?
C008 C005 C00I C00K -1.8(9) . . . . ?
C008 C009 C00J C00P 179.8(5) . . . . ?
C009 C006 C00K C00I -1.0(9) . . . . ?
C009 C006 C00N C00O 1.4(8) . . . . ?
C009 C00J C00P C00O -1.3(10) . . . . ?
C00A C002 C004 C005 103.6(5) . . . . ?
C00A C002 C004 C00G -22.6(6) . . . . ?
C00A C00E C00F C007 -1.2(9) . . . . ?
C00A C00L C00M C00G 29.1(8) . . . . ?
O00C C00L C00M C00G -151.4(6) . . . . ?
C00D C007 C00F C00E 179.4(5) . . . . ?
C00E C00A C00L O00C -1.2(9) . . . . ?
C00E C00A C00L C00M 178.3(5) . . . . ?
C00F C007 C00D C00H -179.6(5) . . . . ?
C00G C004 C005 C008 110.4(6) . . . . ?
C00G C004 C005 C00I -69.7(6) . . . . ?
C00I C005 C008 C009 0.4(8) . . . . ?
C00K C006 C009 C008 -0.2(8) . . . . ?
C00K C006 C009 C00J 178.8(6) . . . . ?
C00K C006 C00N C00O -178.3(6) . . . . ?
C00L C00A C00E C00F -175.8(5) . . . . ?
C00N C006 C009 C008 -179.9(5) . . . . ?
C00N C006 C009 C00J -0.9(8) . . . . ?
C00N C006 C00K C00I 178.7(5) . . . . ?
C00N C00O C00P C00J 2.0(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
