4-Methyl-<i>N</i>-(3-oxo-1,3-dihydroisobenzofuran-1-yl)benzenesulfonamide
Odabaşoğlu, Mustafa; Büyükgüngör, Orhan; Acta Crystallographica Section E 63 (2007) o4730–o4730; doi:10.1107/S1600536807057595

data_2216787
_publ_section_title
;
 4-Methyl-<i>N</i>-(3-oxo-1,3-dihydroisobenzofuran-1-yl)benzenesulfonamide
;
_journal_coeditor_code           SJ2415
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4730
_journal_page_last               o4730
_journal_paper_doi               10.1107/S1600536807057595
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C15 H13 N O4 S'
_chemical_formula_moiety         'C15 H13 N O4 S'
_chemical_formula_sum            'C15 H13 N O4 S'
_chemical_formula_weight         303.32
_chemical_name_systematic
;
4-Methyl-N-(3-oxo-1,3-dihydroisobenzofuran-1-yl)benzenesulfonamide
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.6356(14)
_cell_length_b                   8.4593(6)
_cell_length_c                   9.3809(6)
_cell_measurement_reflns_used    11123
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      2.17
_cell_volume                     1399.49(17)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       '\w scan rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11123
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.31
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.246
_exptl_absorpt_correction_T_max  0.8979
_exptl_absorpt_correction_T_min  0.8495
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.78
_exptl_crystal_size_mid          0.68
_exptl_crystal_size_min          0.52
_refine_diff_density_max         0.171
_refine_diff_density_min         -0.277
_refine_ls_abs_structure_details 'Flack (1983), with 1287 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.08(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2758
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0414
_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^)+(0.0758P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1102
_reflns_number_gt                2262
_reflns_number_total             2758
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2415.cif
_cod_data_source_block           I
_cod_database_code               2216787
_cod_database_fobs_code          2216787