<i>N</i>-(4-Chloro-2-nitrophenyl)methanesulfonamide
Zia-ur-Rehman, Muhammad; Choudary, Jamil Anwar; Akbar, Nosheen; Khan, Islam Ullah; Nadeem Arshad, Muhammad; Acta Crystallographica Section E 64 (2008) o2034–o2035; doi:10.1107/S1600536808031048

data_2219513
_publ_section_title
;
 <i>N</i>-(4-Chloro-2-nitrophenyl)methanesulfonamide
;
_journal_coeditor_code           BT2794
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2034
_journal_page_last               o2035
_journal_paper_doi               10.1107/S1600536808031048
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C7 H7 Cl N2 O4 S'
_chemical_formula_moiety         'C7 H7 Cl N2 O4 S'
_chemical_formula_sum            'C7 H7 Cl N2 O4 S'
_chemical_formula_weight         250.67
_chemical_melting_point          388
_chemical_name_common            N-(4-Chloro-2-nitrophenyl)methanesulfonamide
_chemical_name_systematic
;
<i>N</i>-(4-Chloro-2-nitrophenyl)methanesulfonamide
;
_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                 107.334(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.728(3)
_cell_length_b                   4.9798(13)
_cell_length_c                   17.988(5)
_cell_measurement_reflns_used    1283
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.86
_cell_measurement_theta_min      2.37
_cell_volume                     1002.8(5)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 7.5
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0811
_diffrn_reflns_av_sigmaI/netI    0.0906
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10700
_diffrn_reflns_theta_full        28.65
_diffrn_reflns_theta_max         28.65
_diffrn_reflns_theta_min         1.85
_diffrn_standards_number         1199
_exptl_absorpt_coefficient_mu    0.584
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.388
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         2556
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.1391
_refine_ls_R_factor_gt           0.0500
_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^)+(0.0627P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1475
_reflns_number_gt                1199
_reflns_number_total             2590
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2794.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2219513
_cod_database_fobs_code          2219513