Understanding the thermal stability of apalutamide crystalline solvates through crystal structure analyses and computational studies
Prashanth, Jupally; Arikatla, Sivalakshmi Devi; Surov, Artem; Voronin, Alexander P.; Andrei, Churakov; Perlovich, German L.; Balasubramanian, Sridhar; CrystEngComm  (2022) –; doi:10.1039/D2CE00216G

data_7244687
_publ_section_title
;
 Understanding the thermal stability of apalutamide crystalline solvates
 through crystal structure analyses and computational studies
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00216G
_journal_year                    2022
_chemical_formula_moiety         '2(C21 H15 F4 N5 O2 S), C3 H7 N O'
_chemical_formula_sum            'C45 H37 F8 N11 O5 S2'
_chemical_formula_weight         1027.97
_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   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2022-02-11 deposited with the CCDC.	2022-03-30 downloaded from the CCDC.
;
_cell_angle_alpha                68.343(3)
_cell_angle_beta                 81.611(3)
_cell_angle_gamma                89.765(3)
_cell_formula_units_Z            4
_cell_length_a                   12.3974(9)
_cell_length_b                   17.3988(15)
_cell_length_c                   23.2772(17)
_cell_measurement_reflns_used    9075
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.368
_cell_measurement_theta_min      2.327
_cell_volume                     4609.8(6)
_computing_cell_refinement       'SAINT (Bruker, 2018)'
_computing_data_collection       '<i>APEX3</i> (Bruker, 2018)'
_computing_data_reduction        'SAINT (Bruker, 2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT (Sheldrick, 2016)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Bruker SMART APEX II'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_av_unetI/netI     0.1126
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            39826
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        25.050
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_min         1.842
_exptl_absorpt_coefficient_mu    0.208
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_description       plate
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.010
_exptl_transmission_factor_max   0.8620
_exptl_transmission_factor_min   0.6420
_refine_diff_density_max         0.674
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1332
_refine_ls_number_reflns         15816
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1575
_refine_ls_R_factor_gt           0.1035
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0953P)^2^+28.5160P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2444
_refine_ls_wR_factor_ref         0.2736
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9830
_reflns_number_total             15816
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00216g2.cif
_cod_data_source_block           a
_cod_database_code               7244687
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.921
_shelx_estimated_absorpt_t_max   0.998
_shelx_res_checksum              85577