<i>N</i>-(4-Methylphenylsulfonyl)-3-nitrobenzamide
Sreenivasa, S.; Nanjundaswamy, M. S.; Sudha, A. G.; Pampa, K. J.; Lokanath, N. K.; Suchetan, P. A.; Acta Crystallographica Section E 70 (2014) o191–; doi:10.1107/S1600536814001317

data_2238981
_publ_section_title
;
 <i>N</i>-(4-Methylphenylsulfonyl)-3-nitrobenzamide
;
_journal_coeditor_code           HB7184
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o191
_journal_paper_doi               10.1107/S1600536814001317
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C14 H12 N2 O5 S'
_chemical_formula_moiety         'C14 H12 N2 O5 S'
_chemical_formula_sum            'C14 H12 N2 O5 S'
_chemical_formula_weight         320.32
_chemical_melting_point          459
_chemical_name_systematic
;
<i>N</i>-(4-Methylphenylsulfonyl)-3-nitrobenzamide
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.820(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.9736(5)
_cell_length_b                   23.245(2)
_cell_length_c                   12.7197(11)
_cell_measurement_reflns_used    1127
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      64.5
_cell_measurement_theta_min      3.8
_cell_volume                     1444.4(2)
_computing_cell_refinement       'APEX2 and SAINT-Plus (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 2009)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'phi and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12115
_diffrn_reflns_theta_full        64.50
_diffrn_reflns_theta_max         64.50
_diffrn_reflns_theta_min         3.80
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 1
_diffrn_standards_interval_time  1
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.244
_exptl_absorpt_correction_T_max  0.638
_exptl_absorpt_correction_T_min  0.481
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.196
_refine_diff_density_min         -0.231
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         2378
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0393
_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^)+(0.0621P)^2^+0.3691P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1141
_reflns_number_gt                2053
_reflns_number_total             2378
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7184sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2238981
_cod_database_fobs_code          2238981