A zwitterionic form of <i>N</i>-(4-pyridyl)benzenesulfonamide
Yu, Hai-Jun; Chen, Jin-Zhe; Simpson, Jim; Li, Jiang-Sheng; Bai, Guo-Yi; Acta Crystallographica Section E 63 (2007) o3720–o3720; doi:10.1107/S1600536807037713

data_2215201
_publ_section_title
;
 A zwitterionic form of <i>N</i>-(4-pyridyl)benzenesulfonamide
;
_journal_coeditor_code           LH2469
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3720
_journal_page_last               o3720
_journal_paper_doi               10.1107/S1600536807037713
_journal_volume                  63
_journal_year                    2007
_chemical_formula_moiety         'C11 H10 N2 O2 S'
_chemical_formula_sum            'C11 H10 N2 O2 S'
_chemical_formula_weight         234.27
_chemical_name_common
;
N-(4-pyridyl)benzenesulfonamide
;
_chemical_name_systematic
;
N-(4-pyridinio)benzenesulfonamidate
;
_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                90.00
_cell_angle_beta                 110.231(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.238(6)
_cell_length_b                   7.459(4)
_cell_length_c                   12.124(6)
_cell_measurement_reflns_used    2352
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.47
_cell_measurement_theta_min      3.26
_cell_volume                     1038.4(9)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL  (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART 1K CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5733
_diffrn_reflns_theta_full        26.53
_diffrn_reflns_theta_max         26.53
_diffrn_reflns_theta_min         1.77
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.296
_exptl_absorpt_correction_T_max  0.9653
_exptl_absorpt_correction_T_min  0.9431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.316
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         2139
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0572P)^2^+0.6075P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1134
_refine_ls_wR_factor_ref         0.1239
_reflns_number_gt                1685
_reflns_number_total             2139
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2469.cif
_cod_data_source_block           I
_cod_original_cell_volume        1038.5(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2215201
_cod_database_fobs_code          2215201