Charge density view on bicalutamide molecular interactions in the monoclinic polymorph and androgen receptor binding pocket
Korlyukov, Alexander A.; Malinska, Maura; Vologzhanina, Anna V.; Goizman, Mikhail S.; Trzybinski, Damian; Wozniak, Krzysztof; IUCrJ 7 (2020) 71–82; doi:10.1107/S2052252519014416

data_1556888
_publ_section_title
;
 Charge density view on bicalutamide molecular interactions in the
 monoclinic polymorph and androgen receptor binding pocket
;
_journal_coeditor_code           LZ5029SUP1
_journal_issue                   1
_journal_name_full               IUCrJ
_journal_page_first              71
_journal_page_last               82
_journal_paper_doi               10.1107/S2052252519014416
_journal_volume                  7
_journal_year                    2020
_chemical_formula_sum            'C18 H14 F4 N2 O4 S'
_chemical_formula_weight         430.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             '24-Jan-01 T15:58:10-00:00'
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90
_cell_angle_beta                 105.8250(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.89450(10)
_cell_length_b                   12.11880(10)
_cell_length_c                   10.28460(10)
_cell_measurement_reflns_used    10000
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      35.0
_cell_measurement_theta_min      3.0
_cell_volume                     1786.05(3)
_computing_molecular_graphics    'Volkov et al, (2006)'
_computing_publication_material  'Volkov et al, (2006)'
_computing_structure_refinement  'Volkov et al, (2006)'
_diffrn_ambient_temperature      100.0(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Agilent Super Nova'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            175282
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.619
_diffrn_reflns_theta_min         2.198
_exptl_absorpt_coefficient_mu    0.250
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_description       bulk
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_matrix_type           full
_refine_ls_number_parameters     736
_refine_ls_number_reflns         13246
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.033
_refine_ls_R_factor_gt           0.02
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
        calc w1 = [Fo*sqrt(w2) + sqrt(Fo^2^w2^2^ + sqrt(w2^2^))]^2^
        where
     calc w2 = q/[s^2^(Fo^2^) + (0.01 P)^2^ + 0.00 P + 0.00 + 0.00 sin(th)]
     where P = (0.3333 Fo^2^ + 0.6667 Fc^2^)
           q = 1.0
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.02
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8699
_reflns_number_total             9381
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lz5029.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1556888