4-Chloro-2-methyl-<i>N</i>-phenylbenzenesulfonamide
Gowda, B. Thimme; Foro, Sabine; Nirmala, P. G.; Babitha, K. S.; Fuess, Hartmut; Acta Crystallographica Section E 65 (2009) o476–; doi:10.1107/S1600536809003845

data_2221058
_publ_section_title
;
 4-Chloro-2-methyl-<i>N</i>-phenylbenzenesulfonamide
;
_journal_coeditor_code           FJ2192
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o476
_journal_paper_doi               10.1107/S1600536809003845
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C13 H12 Cl N O2 S'
_chemical_formula_moiety         'C13 H12 Cl N O2 S'
_chemical_formula_sum            'C13 H12 Cl N O2 S'
_chemical_formula_weight         281.75
_chemical_name_systematic
;
4-Chloro-2-methyl-<i>N</i>-phenylbenzenesulfonamide
;
_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           SHELXL-97
_cell_angle_alpha                98.618(7)
_cell_angle_beta                 90.951(8)
_cell_angle_gamma                105.790(10)
_cell_formula_units_Z            4
_cell_length_a                   8.6090(10)
_cell_length_b                   11.1430(10)
_cell_length_c                   14.726(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      21.78
_cell_measurement_theta_min      5.55
_cell_volume                     1341.6(3)
_computing_cell_refinement       'CAD-4-PC (Enraf--Nonius, 1996)'
_computing_data_collection       'CAD-4-PC (Enraf--Nonius, 1996)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1987)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_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  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0624
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7620
_diffrn_reflns_theta_full        66.95
_diffrn_reflns_theta_max         66.95
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.926
_exptl_absorpt_correction_T_max  0.7292
_exptl_absorpt_correction_T_min  0.3502
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.419
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         4784
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.1031
_refine_ls_R_factor_gt           0.0574
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0962P)^2^+0.1233P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1523
_refine_ls_wR_factor_ref         0.1763
_reflns_number_gt                2980
_reflns_number_total             4784
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            fj2192.cif
_cod_data_source_block           I
_cod_database_code               2221058
_cod_database_fobs_code          2221058