<i>N</i>-Benzyl-4-methyl-<i>N</i>-(4-methylphenyl)benzenesulfonamide
Faryal, Komal; Farrukh, Muhammad Akhyar; Qureshi, Fahim Ashraf; Ahmad, Saba; Adnan, Ahmad; Akkurt, Mehmet; Acta Crystallographica Section E 67 (2011) o2100–; doi:10.1107/S1600536811028522

data_2231299
_publ_section_title
;
 <i>N</i>-Benzyl-4-methyl-<i>N</i>-(4-methylphenyl)benzenesulfonamide
;
_journal_coeditor_code           SI2365
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2100
_journal_paper_doi               10.1107/S1600536811028522
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C21 H21 N O2 S'
_chemical_formula_moiety         'C21 H21 N O2 S'
_chemical_formula_sum            'C21 H21 N O2 S'
_chemical_formula_weight         351.46
_chemical_name_systematic
;
<i>N</i>-Benzyl-4-methyl-<i>N</i>-(4-methylphenyl)benzenesulfonamide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 97.691(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7089(6)
_cell_length_b                   11.5973(5)
_cell_length_c                   16.7661(9)
_cell_measurement_reflns_used    3286
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.9383
_cell_measurement_theta_min      2.4516
_cell_volume                     1870.83(17)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11456
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.89
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.186
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.85
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.126
_refine_diff_density_max         0.195
_refine_diff_density_min         -0.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         4574
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0469
_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^)+(0.0588P)^2^+0.2963P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1329
_reflns_number_gt                2964
_reflns_number_total             4574
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            si2365.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2231299
_cod_database_fobs_code          2231299