Two New Polymorphic Cocrystals of Zafirlukast: Preparation, Crystal Structure, and Stability Relations
Llinas, Antonio; Barbas, Rafael; Font-Bardia, Mercè; Quayle, Michael J.; Velaga, Sitaram; Prohens, Rafel; Crystal Growth & Design 15 (2015) 4162–; doi:10.1021/acs.cgd.5b00744

data_4513448
_publ_section_title
;
 Two New Polymorphic Cocrystals of Zafirlukast: Preparation, Crystal
 Structure, and Stability Relations
;
_journal_issue                   8
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4162
_journal_paper_doi               10.1021/acs.cgd.5b00744
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C31 H33 N3 O6 S, C4 H10 O'
_chemical_formula_sum            'C35 H43 N3 O7 S'
_chemical_formula_weight         649.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 112.768(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.333(4)
_cell_length_b                   36.097(13)
_cell_length_c                   9.961(3)
_cell_measurement_reflns_used    5619
_cell_measurement_temperature    302(2)
_cell_measurement_theta_max      22.87
_cell_measurement_theta_min      2.21
_cell_volume                     3426(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      302(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0796
_diffrn_reflns_av_unetI/netI     0.1134
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            23746
_diffrn_reflns_point_group_measured_fraction_full 0.885
_diffrn_reflns_point_group_measured_fraction_max 0.821
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.815
_diffrn_reflns_theta_min         2.211
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    0.146
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6309
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_description       plate
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.522
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.086
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details
;
 Flack x determined using 1449 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.914
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         7343
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.919
_refine_ls_R_factor_all          0.1224
_refine_ls_R_factor_gt           0.0428
_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^)+(0.0504P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.1043
_reflns_Friedel_coverage         0.756
_reflns_Friedel_fraction_full    0.791
_reflns_Friedel_fraction_max     0.709
_reflns_number_gt                4260
_reflns_number_total             7343
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg5b00744_si_004.cif
_cod_data_source_block           mo_023tb8_0m_aa
_cod_depositor_comments
'Adding full bibliography for 4513446--4513449.cif.'
_cod_database_code               4513448