<i>o</i>-Sulfamoylbenzoic acid
Siddiqui, Waseeq Ahmad; Ahmad, Saeed; Siddiqui, Hamid Latif; Tariq, Muhammad Ilyas; Parvez, Masood; Acta Crystallographica Section E 63 (2007) o4117–o4117; doi:10.1107/S1600536807045710

data_2215594
_publ_section_title
;
 <i>o</i>-Sulfamoylbenzoic acid
;
_journal_coeditor_code           LH2510
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4117
_journal_page_last               o4117
_journal_paper_doi               10.1107/S1600536807045710
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C7 H7 N O4 S'
_chemical_formula_moiety         'C7 H7 N O4 S'
_chemical_formula_sum            'C7 H7 N O4 S'
_chemical_formula_weight         201.20
_chemical_name_systematic        'o-Sulfamoylbenzoic acid'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 100.45(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.200(4)
_cell_length_b                   15.824(6)
_cell_length_c                   9.012(4)
_cell_measurement_reflns_used    3769
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      4.22
_cell_volume                     1710.9(12)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SAPI91 (Fan, 1991)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\w and \f'
_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  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3769
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         4.22
_exptl_absorpt_coefficient_mu    0.358
_exptl_absorpt_correction_T_max  0.9515
_exptl_absorpt_correction_T_min  0.9318
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.424
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1952
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0333
_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^)+(0.044P)^2^+1.65P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0894
_reflns_number_gt                1718
_reflns_number_total             1952
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2510.cif
_cod_data_source_block           I
_cod_original_cell_volume        1710.9(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2215594
_cod_database_fobs_code          2215594