2-(1<i>H</i>-Benzimidazol-2-yl)-<i>N</i>-[(<i>E</i>)-(dimethylamino)methylidene]benzenesulfonamide
Ashraf, Adnan; Tahir, M. Nawaz; Siddiqui, Waseeq Ahmad; Perveen, Nadia; Acta Crystallographica Section E 68 (2012) o2069–; doi:10.1107/S1600536812025159

data_2235462
_publ_section_title
;
 2-(1<i>H</i>-Benzimidazol-2-yl)-<i>N</i>-[(<i>E</i>)-(dimethylamino)methylidene]benzenesulfonamide
;
_journal_coeditor_code           HB6832
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2069
_journal_paper_doi               10.1107/S1600536812025159
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C16 H16 N4 O2 S'
_chemical_formula_moiety         'C16 H16 N4 O2 S'
_chemical_formula_sum            'C16 H16 N4 O2 S'
_chemical_formula_weight         328.39
_chemical_name_systematic
;
2-(1<i>H</i>-Benzimidazol-2-yl)-<i>N</i>-[(<i>E</i>)-
(dimethylamino)methylidene]benzenesulfonamide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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
_cell_angle_beta                 110.657(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.630(5)
_cell_length_b                   10.003(4)
_cell_length_c                   22.122(5)
_cell_measurement_reflns_used    3328
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.97
_cell_volume                     3236.3(18)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2009)'
_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_detector_area_resol_mean 8.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa 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  0.0695
_diffrn_reflns_av_sigmaI/netI    0.0740
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            26702
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.97
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.215
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.323
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         6347
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1303
_refine_ls_R_factor_gt           0.0592
_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^)+(0.0638P)^2^+0.4292P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1274
_refine_ls_wR_factor_ref         0.1589
_reflns_number_gt                3328
_reflns_number_total             6347
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6832.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2235462
_cod_database_fobs_code          2235462