<i>N</i>-{4-[(3-Methylphenyl)sulfamoyl]phenyl}benzamide
Lahtinen, Manu; Damodara, Jyothi; Upadhyaya, Poornima; Nonappa; Kolehmainen, Erkki; Acta Crystallographica Section E 67 (2011) o2866–; doi:10.1107/S1600536811040384

data_2232404
_publ_section_title
;
 <i>N</i>-{4-[(3-Methylphenyl)sulfamoyl]phenyl}benzamide
;
_journal_coeditor_code           NG5238
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2866
_journal_paper_doi               10.1107/S1600536811040384
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C20 H18 N2 O3 S1'
_chemical_formula_moiety         'C20 H18 N2 O3 S1'
_chemical_formula_sum            'C20 H18 N2 O3 S'
_chemical_formula_weight         366.42
_chemical_name_systematic
;
<i>N</i>-{4-[(3-Methylphenyl)sulfamoyl]phenyl}benzamide
;
_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                77.924(2)
_cell_angle_beta                 75.382(2)
_cell_angle_gamma                86.537(2)
_cell_formula_units_Z            2
_cell_length_a                   8.5344(2)
_cell_length_b                   8.8477(3)
_cell_length_c                   12.4383(4)
_cell_measurement_reflns_used    4151
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.283
_cell_measurement_theta_min      0.407
_cell_volume                     888.67(5)
_computing_cell_refinement
'DENZO-SMN (Otwinowski & Minor, 1997; Otwinowski <i>et al.</i> 2003)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction
'DENZO-SMN (Otwinowski & Minor, 1997; Otwinowski <i>et al.</i> 2003)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Nonius KappaCCD diffractometer with Bruker APEXII detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0404
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11971
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.47
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.205
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.411
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         3122
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0371
_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^)+(0.0225P)^2^+0.7958P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0877
_reflns_number_gt                2591
_reflns_number_total             3122
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng5238.cif
_cod_data_source_block           I
_cod_database_code               2232404
_cod_database_fobs_code          2232404