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_7249835
_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            'C5 H5 N O2'
_chemical_formula_weight         111.10
_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                74.156(3)
_cell_angle_beta                 88.190(3)
_cell_angle_gamma                72.032(3)
_cell_formula_units_Z            8
_cell_length_a                   8.1150(8)
_cell_length_b                   9.1085(9)
_cell_length_c                   14.5497(14)
_cell_measurement_temperature    296(2)
_cell_volume                     982.50(17)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0810
_diffrn_reflns_av_unetI/netI     0.0593
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10096
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.618
_diffrn_reflns_theta_min         1.457
_exptl_absorpt_coefficient_mu    0.118
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_F_000             464
_refine_diff_density_max         1.181
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         3678
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0647
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1018P)^2^+0.6546P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1826
_refine_ls_wR_factor_ref         0.1951
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2722
_reflns_number_total             3678
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce01171f2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7249835--7249837.cif.'
_cod_database_code               7249835
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              3655
_shelx_hkl_checksum              67409