<i>N</i>-(2,3-Dimethylphenyl)-4-methyl-<i>N</i>-(4-methylphenylsulfonyl)benzenesulfonamide
Mughal, Shumaila Younas; Khan, Islam Ullah; Harrison, William T. A.; Khan, Muneeb Hayat; Tahir, Muhammad Nawaz; Acta Crystallographica Section E 68 (2012) o3013–; doi:10.1107/S1600536812039773

data_2236735
_publ_section_title
;
 <i>N</i>-(2,3-Dimethylphenyl)-4-methyl-<i>N</i>-(4-methylphenylsulfonyl)benzenesulfonamide
;
_journal_coeditor_code           XU5622
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3013
_journal_paper_doi               10.1107/S1600536812039773
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C22 H23 N O4 S2'
_chemical_formula_moiety         'C22 H23 N O4 S2'
_chemical_formula_sum            'C22 H23 N O4 S2'
_chemical_formula_weight         429.53
_chemical_name_systematic
;
<i>N</i>-(2,3-Dimethylphenyl)-4-methyl-<i>N</i>-(4-
methylphenylsulfonyl)benzenesulfonamide
;
_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                103.282(7)
_cell_angle_beta                 91.659(7)
_cell_angle_gamma                108.382(7)
_cell_formula_units_Z            2
_cell_length_a                   7.5523(8)
_cell_length_b                   8.4635(9)
_cell_length_c                   17.5004(17)
_cell_measurement_reflns_used    185
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.5
_cell_measurement_theta_min      3.3
_cell_volume                     1026.89(19)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       \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  0.0679
_diffrn_reflns_av_sigmaI/netI    0.0959
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16232
_diffrn_reflns_theta_full        27.30
_diffrn_reflns_theta_max         27.30
_diffrn_reflns_theta_min         1.20
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.288
_exptl_absorpt_correction_T_max  0.9662
_exptl_absorpt_correction_T_min  0.9134
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.296
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         4569
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.1300
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0520P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1290
_reflns_number_gt                2359
_reflns_number_total             4569
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5622.cif
_cod_data_source_block           I
_cod_original_cell_volume        1026.89(18)
_cod_database_code               2236735
_cod_database_fobs_code          2236735