Multicomponent solid forms of the uric acid reabsorption inhibitor lesinurad and cocrystal polymorphs with urea: DFT simulation and solubility study
Palanisamy, Vasanthi; Sanphui, Palash; Prakash, Muthuramalingam; Chernyshev, Vladimir; Acta Crystallographica Section C 75 (2019) –; doi:10.1107/S2053229619008829

data_2021718
_publ_section_title
;
 Multicomponent solid forms of the uric acid reabsorption inhibitor
 lesinurad and cocrystal polymorphs with urea: DFT simulation and
 solubility study
;
_journal_coeditor_code           CU3152
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229619008829
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C17 H14 Br N3 O2 S'
_chemical_formula_moiety         'C17 H14 Br N3 O2 S'
_chemical_formula_sum            'C17 H14 Br N3 O2 S'
_chemical_formula_weight         404.28
_chemical_name_common            Lesinurad
_chemical_name_systematic
;
2-{[5-Bromo-4-(4-cyclopropylnaphthalen-1-yl)-4<i>H</i>-1,2,4-triazol-\
3-yl]sulfanyl}acetic acid
;
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           'MRIA, SHELXL-97'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.1247(17)
_cell_length_b                   8.7081(8)
_cell_length_c                   18.2738(15)
_cell_measurement_reflns_used    1069
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      39.993
_cell_measurement_theta_min      3.995
_cell_volume                     3520.7(5)
_computing_cell_refinement
;
MRIA (Zlokazov & Chernyshev, 1992)
;
_computing_data_collection
;
<i>DataCollector</i> (PANalytical, 2010)
;
_computing_data_reduction        <i>DataCollector</i>
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
MRIA and SHELXL97 (Sheldrick, 2008a)
;
_computing_structure_refinement  MRIA
_computing_structure_solution
;
simulated annealing (Zhukov <i>et al.</i>,  2001)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'EMPYREAN (PANanalytical)'
_diffrn_radiation_monochromator  'Curved Germanium (111)'
_diffrn_radiation_source         'line-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'Fine focus X-ray tube'
_exptl_absorpt_coefficient_mu    4.416
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1632
_pd_block_diffractogram_id       L_pattern
_pd_char_colour                  colorless
_pd_char_particle_morphology     needle
_pd_instr_location
;
 A. N. Frumkin Institute of Physical Chemistry and Electrochemistry RAS,
 Leninsky prospect, 31,
 Moscow 119071,
 Russian Federation
;
_pd_meas_2theta_range_inc        0.017
_pd_meas_2theta_range_max        80.008
_pd_meas_2theta_range_min        5.004
_pd_meas_number_of_points        4413
_pd_meas_scan_method             cont
_pd_prep_pressure                101
_pd_prep_temperature             298(2)
_pd_proc_2theta_range_inc        0.017
_pd_proc_2theta_range_max        80.008
_pd_proc_2theta_range_min        5.004
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function  'Chebyshev polynomial up to the 5th order'
_pd_proc_ls_pref_orient_corr
;
March-Dollase texture correction (Dollase,  1986).
Direction of preferred orientation [010],
texture parameter r = 1.09(1).
;
_pd_proc_ls_profile_function
;
split-type pseudo-Voigt (Toraya, 1986)
;
_pd_proc_ls_prof_R_factor        0.0319
_pd_proc_ls_prof_wR_expected     0.0217
_pd_proc_ls_prof_wR_factor       0.0418
_pd_proc_wavelength              1.5418
_pd_spec_mounting
;
thin layer on the non-diffracting silicon plate
;
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              15
_pd_spec_size_equat              1
_pd_spec_size_thick              1
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.55
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.9246
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    0
_refine_ls_number_parameters     132
_refine_ls_number_restraints     78
_refine_ls_shift/su_max          .004
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            cu3152sup1.cif
_cod_data_source_block           LESForm2
_cod_original_sg_symbol_Hall     ' -P 2ac 2ab'
_cod_original_sg_symbol_H-M      'P bca'
_cod_database_code               2021718