4-Chloro-<i>N</i>-(3,5-dichlorophenyl)-2-methylbenzenesulfonamide
Rodrigues, Vinola Z.; Foro, Sabine; Gowda, B. Thimme; Shakuntala, K.; Acta Crystallographica Section E 67 (2011) o3066–; doi:10.1107/S1600536811043327

data_2232192
_publ_section_title
;
 4-Chloro-<i>N</i>-(3,5-dichlorophenyl)-2-methylbenzenesulfonamide
;
_journal_coeditor_code           BT5682
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3066
_journal_paper_doi               10.1107/S1600536811043327
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C13 H10 Cl3 N O2 S'
_chemical_formula_moiety         'C13 H10 Cl3 N O2 S'
_chemical_formula_sum            'C13 H10 Cl3 N O2 S'
_chemical_formula_weight         350.63
_chemical_name_systematic
;
4-Chloro-<i>N</i>-(3,5-dichlorophenyl)-2-methylbenzenesulfonamide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                97.002(8)
_cell_angle_beta                 102.726(9)
_cell_angle_gamma                100.408(9)
_cell_formula_units_Z            2
_cell_length_a                   7.9638(8)
_cell_length_b                   8.8494(9)
_cell_length_c                   11.6490(10)
_cell_measurement_reflns_used    3195
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.74
_cell_measurement_theta_min      3.18
_cell_volume                     776.35(14)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis RED (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      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type
'Oxford Xcalibur diffractometer with a Sapphire CCD detector'
_diffrn_measurement_method       'rotation method data acquisition using \w'
_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  0.0089
_diffrn_reflns_av_sigmaI/netI    0.0114
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5369
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.18
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.723
_exptl_absorpt_correction_T_max  0.7808
_exptl_absorpt_correction_T_min  0.7415
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.465
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         3137
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0476
_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^)+(0.0686P)^2^+0.5149P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1335
_refine_ls_wR_factor_ref         0.1399
_reflns_number_gt                2649
_reflns_number_total             3137
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5682.cif
_cod_data_source_block           I
_cod_original_cell_volume        776.35(13)
_cod_database_code               2232192
_cod_database_fobs_code          2232192