Innovative aminoglutethimide co-crystals: synthesis, characterization, and insights into molecular interactions
Qi, Ying; Liu, Yang; Li, Xia; Xu, Juan; Zhang, Qi; CrystEngComm 27 (2025) 1146–1156; doi:10.1039/D4CE01171F

data_7249836
_publ_section_title
;
 Innovative aminoglutethimide co-crystals: synthesis, characterization,
 and insights into molecular interactions
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1146
_journal_page_last               1156
_journal_paper_doi               10.1039/D4CE01171F
_journal_volume                  27
_journal_year                    2025
_chemical_formula_sum            'C40 H42 N6 O12'
_chemical_formula_weight         798.79
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-06-19 deposited with the CCDC.	2024-12-12 downloaded from the CCDC.
;
_cell_angle_alpha                76.347(3)
_cell_angle_beta                 85.043(3)
_cell_angle_gamma                87.487(3)
_cell_formula_units_Z            2
_cell_length_a                   7.1215(6)
_cell_length_b                   13.7391(12)
_cell_length_c                   21.4690(19)
_cell_measurement_temperature    296(2)
_cell_volume                     2033.0(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            19614
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        24.944
_diffrn_reflns_theta_max         24.944
_diffrn_reflns_theta_min         0.979
_exptl_absorpt_coefficient_mu    0.098
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         3.115
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         7039
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0847
_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/[\s^2^(Fo^2^)+(0.1476P)^2^+3.1661P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2458
_refine_ls_wR_factor_ref         0.2587
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5710
_reflns_number_total             7039
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce01171f2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7249835--7249837.cif.'
_cod_database_code               7249836
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.971
_shelx_estimated_absorpt_t_max   0.990
_shelx_res_checksum              43623
_shelx_hkl_checksum              26038