2-[<i>N</i>-(<i>X</i>-Chlorophenyl)carbamoyl]benzenesulfonamide (with <i>X</i> = 2 and 4)
Siddiqui, Waseeq Ahmad; Ahmad, Saeed; Khan, Islam Ullah; Siddiqui, Hamid Latif; Parvez, Masood; Acta Crystallographica Section C 64 (2008) o286–o289; doi:10.1107/S0108270108009530

data_2016597
_publ_section_title
;
 2-[<i>N</i>-(<i>X</i>-Chlorophenyl)carbamoyl]benzenesulfonamide (with
 <i>X</i> = 2 and 4)
;
_journal_coeditor_code           HJ3069
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o286
_journal_page_last               o289
_journal_paper_doi               10.1107/S0108270108009530
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C13 H11 Cl N2 O3 S'
_chemical_formula_moiety         'C13 H11 Cl N2 O3 S'
_chemical_formula_sum            'C13 H11 Cl N2 O3 S'
_chemical_formula_weight         310.75
_chemical_name_systematic
;
2-[N-(4-chlorophenyl)carbamoyl]benzenesulfonamide
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.435(2)
_cell_length_b                   16.006(6)
_cell_length_c                   22.061(7)
_cell_measurement_reflns_used    9119
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.76
_cell_volume                     2625.4(15)
_computing_cell_refinement       'HKL DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SAPI91 (Fan, 1991)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w and \f'
_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  0.0606
_diffrn_reflns_av_sigmaI/netI    0.0610
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            9119
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.76
_exptl_absorpt_coefficient_mu    0.458
_exptl_absorpt_correction_T_max  0.9730
_exptl_absorpt_correction_T_min  0.9471
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.440
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3005
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0449
_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^)+(0.061P)^2^+0.61P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1218
_reflns_number_gt                2019
_reflns_number_total             3005
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hj3069.cif
_cod_data_source_block           II
_cod_database_code               2016597
_cod_database_fobs_code          2016597