Cocrystals of the antiandrogenic drug bicalutamide: screening, crystal structures, formation thermodynamics and lattice energies
Surov, Artem O.; Solanko, Katarzyna A.; Bond, Andrew D.; Bauer-Brandl, Annette; Perlovich, German L.; CrystEngComm 18 (2016) 4818–; doi:10.1039/C6CE00931J

data_7225208
_publ_section_title
;
 Cocrystals of the antiandrogenic drug bicalutamide: screening, crystal
 structures, formation thermodynamics and lattice energies
;
_journal_issue                   25
_journal_name_full               CrystEngComm
_journal_page_first              4818
_journal_paper_doi               10.1039/C6CE00931J
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C18 H14 F4 N2 O4 S, C7 H7 N O2'
_chemical_formula_sum            'C25 H21 F4 N3 O6 S'
_chemical_formula_weight         567.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-04-15 deposited with the CCDC.
2016-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_measurement_temperature    150(2)
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_cell_volume                     2429.4(2)
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_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
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_diffrn_measured_fraction_theta_max 0.887
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_number            9776
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_diffrn_source                   'Incoatec I\mS Cu microsource'
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_exptl_crystal_colour            colourless
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_refine_ls_extinction_method     none
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0300
_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^)+(0.0316P)^2^+1.1943P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0696
_refine_ls_wR_factor_ref         0.0741
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3210
_reflns_number_total             3786
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce00931j2.cif
_cod_data_source_block           BIC_2OHBZA
_cod_depositor_comments
'Adding full bibliography for 7225207--7225208.cif.'
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