<i>N</i>-(3-Chlorobenzoyl)benzenesulfonamide
Gowda, B. Thimme; Foro, Sabine; Suchetan, P. A.; Fuess, Hartmut; Acta Crystallographica Section E 65 (2009) o2750–; doi:10.1107/S1600536809041051

data_2223971
_publ_section_title
;
 <i>N</i>-(3-Chlorobenzoyl)benzenesulfonamide
;
_journal_coeditor_code           PK2198
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2750
_journal_paper_doi               10.1107/S1600536809041051
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C13 H10 Cl N O3 S'
_chemical_formula_moiety         'C13 H10 Cl N O3 S'
_chemical_formula_sum            'C13 H10 Cl N O3 S'
_chemical_formula_weight         295.73
_chemical_name_systematic
;
<i>N</i>-(3-Chlorobenzoyl)benzenesulfonamide
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 92.480(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.309(2)
_cell_length_b                   6.0953(7)
_cell_length_c                   20.367(2)
_cell_measurement_reflns_used    1936
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      27.99
_cell_measurement_theta_min      2.70
_cell_volume                     2642.9(5)
_computing_cell_refinement
;
CrysAlisRED (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlisCCD (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlisRED (Oxford Diffraction, 2009)
;
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      299(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 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  0.0145
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            5328
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.449
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_correction_T_min  0.834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlisRED; Oxford Diffraction, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.179
_refine_diff_density_min         -0.323
_refine_ls_extinction_coef       0.0038(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.920
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         2714
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.920
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0390
_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^)+(0.1P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1334
_reflns_number_gt                1968
_reflns_number_total             2714
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2198.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2223971
_cod_database_fobs_code          2223971