4-Hydroxy-3,5-dimethoxy-<i>N</i>-{4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl}benzamide methanol monosolvate
Pan, Wei-Gao; Zhao, Zhi-Dong; Luo, Peng; Lin, Cui-Wu; Miao, Jian-Hua; Acta Crystallographica Section E 68 (2012) o379–; doi:10.1107/S1600536811055991

data_2233362
_publ_section_title
;
 4-Hydroxy-3,5-dimethoxy-<i>N</i>-{4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl}benzamide
 methanol monosolvate
;
_journal_coeditor_code           BH2401
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o379
_journal_paper_doi               10.1107/S1600536811055991
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C19 H19 N3 O7 S, C H4 O'
_chemical_formula_moiety         'C19 H19 N3 O7 S, C H4 O'
_chemical_formula_sum            'C20 H23 N3 O8 S'
_chemical_formula_weight         465.47
_chemical_melting_point          494
_chemical_name_systematic
;
4-Hydroxy-3,5-dimethoxy-<i>N</i>-{4-[(5-methyl-1,2-oxazol-3-
yl)sulfamoyl]phenyl}benzamide methanol monosolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.043(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.133(11)
_cell_length_b                   8.684(8)
_cell_length_c                   20.983(19)
_cell_measurement_reflns_used    3807
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.79
_cell_volume                     2162(3)
_computing_cell_refinement       'SMART (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0870
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11585
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.203
_exptl_absorpt_correction_T_max  0.9606
_exptl_absorpt_correction_T_min  0.9325
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.479
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3807
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0122P)^2^+1.2353P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1282
_refine_ls_wR_factor_ref         0.1395
_reflns_number_gt                2900
_reflns_number_total             3807
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2401.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2233362
_cod_database_fobs_code          2233362