Crystal structure of febuxostat–acetic acid (1/1)
Wu, Min; Hu, Xiu-Rong; Gu, Jian-Ming; Tang, Gu-Ping; Acta Crystallographica Section E 71 (2015) o295–o296; doi:10.1107/S2056989015005708

data_2240563
_publ_section_title
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 Crystal structure of febuxostat--acetic acid (1/1)
;
_journal_coeditor_code           XU5836
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o295
_journal_page_last               o296
_journal_paper_doi               10.1107/S2056989015005708
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C16 H16 N2 O3 S, C2 H4 O2'
_chemical_formula_moiety         'C16 H16 N2 O3 S, C2 H4 O2'
_chemical_formula_sum            'C18 H20 N2 O5 S'
_chemical_formula_weight         376.42
_chemical_name_common            febuxostat
_chemical_name_systematic
'2-(3-Cyano-4-isobutyloxyphenyl)-4-methylthiazole-5-carboxylic acid--acetic acid (1/1)'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.897(5)
_cell_angle_beta                 84.674(4)
_cell_angle_gamma                71.081(5)
_cell_formula_units_Z            2
_cell_length_a                   7.684(2)
_cell_length_b                   10.580(3)
_cell_length_c                   12.059(3)
_cell_measurement_reflns_used    2789
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.2
_cell_volume                     921.6(4)
_computing_cell_refinement
;
PROCESS-AUTO (Rigaku, 2006)
;
_computing_data_collection
;
PROCESS-AUTO (Rigaku, 2006)
;
_computing_data_reduction
;
CrystalStructure (Rigaku, 2007)
;
_computing_molecular_graphics
;
ORTEP-3 for windows (Farrugia, 2012)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296.0(10)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID/ZJUG'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rolling anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7415
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    0.207
_exptl_absorpt_correction_T_max  0.9520
_exptl_absorpt_correction_T_min  0.8898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Higashi, 1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.257
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3397
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0641P)^2^+0.4268P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1229
_reflns_number_gt                2749
_reflns_number_total             3397
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5836sup1.cif
_cod_data_source_block           I
_cod_database_code               2240563
_cod_database_fobs_code          2240563