Benzenesulfonamide
B. Thimme Gowda; Roopa Nayak; Jozef Kožíšek; Miroslav Tokarčík; Hartmut Fuess; Acta Crystallographica Section E 63 (2007) o2967–o2967; doi:10.1107/S1600536807024221

data_2213750
_publ_section_title
;
 Benzenesulfonamide
;
_journal_coeditor_code           DN2171
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2967
_journal_page_last               o2967
_journal_paper_doi               10.1107/S1600536807024221
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C6 H7 N O2 S'
_chemical_formula_moiety         'C6 H7 N O2 S'
_chemical_formula_sum            'C6 H7 N O2 S'
_chemical_formula_weight         157.19
_chemical_name_systematic
;
 Benzenesulfonamide
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           publCIF
_cell_angle_alpha                90
_cell_angle_beta                 111.36(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.304(2)
_cell_length_b                   5.5340(10)
_cell_length_c                   8.237(2)
_cell_measurement_reflns_used    706
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      2.0
_cell_volume                     352.53(15)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics
;
ORTEP3 for Windows (Farrugia, 1997)
;
_computing_publication_material
;
SHELXL-97 (Sheldrick, 1997), PLATON (Spek, 2003) and WINGX
(Farrugia, 1999)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '4-circle kappa geometry goniometer'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur'
_diffrn_measurement_method
;
 Rotation method data acquisition using omega and phi scans
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0859
_diffrn_reflns_av_sigmaI/netI    0.0537
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2613
_diffrn_reflns_theta_full        25.83
_diffrn_reflns_theta_max         25.66
_diffrn_reflns_theta_min         4.54
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.391
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2006;
Clark & Reid, 1995)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             164
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.185
_refine_diff_density_min         -0.308
_refine_ls_abs_structure_details 'Flack (1983), with 356 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.1(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         1003
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1037
_refine_ls_R_factor_gt           0.0739
_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^)+(0.1777P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2301
_refine_ls_wR_factor_ref         0.2598
_reflns_number_gt                621
_reflns_number_total             1003
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2171.cif
_cod_data_source_block           I
_cod_original_cell_volume        352.52(15)
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               2213750
_cod_database_fobs_code          2213750