<i>N</i>-(4-Methylphenyl)-2-nitrobenzenesulfonamide
Chaithanya, U.; Foro, Sabine; Gowda, B. Thimme; Acta Crystallographica Section E 68 (2012) o2745–; doi:10.1107/S1600536812035866

data_2236582
_publ_section_title
;
 <i>N</i>-(4-Methylphenyl)-2-nitrobenzenesulfonamide
;
_journal_coeditor_code           RK2377
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2745
_journal_paper_doi               10.1107/S1600536812035866
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C13 H12 N2 O4 S'
_chemical_formula_moiety         'C13 H12 N2 O4 S'
_chemical_formula_sum            'C13 H12 N2 O4 S'
_chemical_formula_weight         292.32
_chemical_melting_point          385
_chemical_name_systematic
;
<i>N</i>-(4-Methylphenyl)-2-nitrobenzenesulfonamide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 91.116(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.2787(5)
_cell_length_b                   11.2017(7)
_cell_length_c                   14.6435(8)
_cell_measurement_reflns_used    2975
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.81
_cell_measurement_theta_min      2.85
_cell_volume                     1357.71(14)
_computing_cell_refinement
'<i>CrysAlis CCD</i> (Oxford Diffraction, 2009)'
_computing_data_collection
'<i>CrysAlis CCD</i> (Oxford Diffraction, 2009)'
_computing_data_reduction
'<i>CrysAlis RED</i> (Oxford Diffraction, 2009)'
_computing_molecular_graphics    '<i>PLATON</i> (Spek, 2009)'
_computing_publication_material  '<i>SHELXL97</i>  (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i>  (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i>  (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur diffractometer with a Sapphire CCD detector'
_diffrn_measurement_method
'Rotation method data acquisition using \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  0.0127
_diffrn_reflns_av_sigmaI/netI    0.0153
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5351
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.06
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.253
_exptl_absorpt_correction_T_max  0.9056
_exptl_absorpt_correction_T_min  0.8883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'(<i>CrysAlis RED</i>; Oxford Diffraction, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.423
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2766
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0383
_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^)+(0.0560P)^2^+0.5176P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1083
_reflns_number_gt                2353
_reflns_number_total             2766
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2377.cif
_cod_data_source_block           I
_cod_original_cell_volume        1357.72(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2236582
_cod_database_fobs_code          2236582