Polymorphs, cocrystal and hydrate of nilutamide
Prashanth, Jupally; Surov, Artem O.; Drozd, Ksenia V.; Perlovich, German L.; Balasubramanian, Sridhar; CrystEngComm 25 (2023) 3501–3513; doi:10.1039/D3CE00328K

data_7246788
_publ_section_title
;
 Polymorphs, cocrystal and hydrate of nilutamide
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              3501
_journal_page_last               3513
_journal_paper_doi               10.1039/D3CE00328K
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C12 H10 F3 N3 O4, 0.285(H2 O)'
_chemical_formula_sum            'C12 H10.57 F3 N3 O4.29'
_chemical_formula_weight         322.37
_chemical_name_common            'Nilutamide Hydrate (1:0.57)'
_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-2019/2
_audit_update_record
;
2023-03-28 deposited with the CCDC.	2023-05-12 downloaded from the CCDC.
;
_cell_angle_alpha                86.915(3)
_cell_angle_beta                 73.762(3)
_cell_angle_gamma                68.854(3)
_cell_formula_units_Z            4
_cell_length_a                   10.2797(10)
_cell_length_b                   11.1802(11)
_cell_length_c                   13.2382(13)
_cell_measurement_reflns_used    9980
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.48
_cell_measurement_theta_min      2.34
_cell_volume                     1360.5(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON-100'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            31137
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.558
_diffrn_reflns_theta_min         2.366
_exptl_absorpt_coefficient_mu    0.146
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_description       plate
_exptl_crystal_F_000             659
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         8307
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0395
_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^)+(0.0432P)^2^+0.3077P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.1021
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5999
_reflns_number_total             8307
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00328k2.cif
_cod_data_source_block           KB555_0m
_cod_depositor_comments
'Adding full bibliography for 7246786--7246789.cif.'
_cod_database_code               7246788
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_min   0.971
_shelx_estimated_absorpt_t_max   0.974
_shelx_res_checksum              50428