Design of pyrazine cocrystals of enzalutamide: a lead from 1,4-dioxane solvates
Prashanth, Jupally; Voronin, Alexander P.; Surov, Artem O.; Balasubramanian, Sridhar; CrystEngComm 26 (2024) 3851–3866; doi:10.1039/D4CE00566J

data_7248833
_publ_section_title
;
 Design of pyrazine cocrystals of enzalutamide: a lead from 1,4-dioxane
 solvates
;
_journal_issue                   28
_journal_name_full               CrystEngComm
_journal_page_first              3851
_journal_page_last               3866
_journal_paper_doi               10.1039/D4CE00566J
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         '2(C21 H16 F4 N4 O2 S), 0.5(C4 H8 O2)'
_chemical_formula_sum            'C44 H36 F8 N8 O5 S2'
_chemical_formula_weight         972.93
_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-2018/3
_audit_update_record
;
2024-05-22 deposited with the CCDC.	2024-06-12 downloaded from the CCDC.
;
_cell_angle_alpha                75.064(6)
_cell_angle_beta                 84.535(6)
_cell_angle_gamma                62.435(5)
_cell_formula_units_Z            2
_cell_length_a                   11.669(2)
_cell_length_b                   12.500(3)
_cell_length_c                   17.234(4)
_cell_measurement_reflns_used    9789
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.44
_cell_measurement_theta_min      2.35
_cell_volume                     2152.3(8)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2016)'
_computing_data_collection       '<i>APEX3</i> (Bruker, 2016)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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 0.995
_diffrn_measured_fraction_theta_max 0.980
_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  0.0528
_diffrn_reflns_av_unetI/netI     0.0634
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            43963
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.596
_diffrn_reflns_theta_min         1.991
_exptl_absorpt_coefficient_mu    0.216
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6522
_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            colorles
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.616
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     664
_refine_ls_number_reflns         12967
_refine_ls_number_restraints     170
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0463P)^2^+1.1946P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1291
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8616
_reflns_number_total             12967
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00566j2.cif
_cod_data_source_block           KB425_0m
_cod_depositor_comments
'Adding full bibliography for 7248830--7248833.cif.'
_cod_database_code               7248833
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.946
_shelx_estimated_absorpt_t_max   0.966
_shelx_res_checksum              5850
_shelx_hkl_checksum              86998