2-(5-Bromothiophene-2-sulfonamido)benzoic acid
Xiao-Wei Yan; Mao-Lin Hu; Jing Xiong; Acta Crystallographica Section E 63 (2007) o678–o679; doi:10.1107/S1600536807000852

data_2212079
_publ_section_title
;
 2-(5-Bromothiophene-2-sulfonamido)benzoic acid
;
_journal_coeditor_code           BX2058
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o678
_journal_page_last               o679
_journal_paper_doi               10.1107/S1600536807000852
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C11 H8 Br N O4 S2'
_chemical_formula_moiety         'C11 H8 Br N O4 S2'
_chemical_formula_sum            'C11 H8 Br N O4 S2'
_chemical_formula_weight         362.21
_chemical_name_systematic
;
2-(2-bromothiophene-5-sulfonamido)benzoic 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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.9320(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.064(2)
_cell_length_b                   8.7216(7)
_cell_length_c                   10.7416(9)
_cell_measurement_reflns_used    2353
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.98
_cell_measurement_theta_min      2.45
_cell_volume                     2581.4(4)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2002)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX 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  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6547
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.45
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.516
_exptl_absorpt_correction_T_max  0.5761
_exptl_absorpt_correction_T_min  0.4013
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.864
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.279
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2287
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0311
_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^)+(0.037P)^2^+2.6357P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0746
_refine_ls_wR_factor_ref         0.0808
_reflns_number_gt                1878
_reflns_number_total             2287
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bx2058.cif
_cod_data_source_block           I
_cod_original_cell_volume        2581.5(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2212079
_cod_database_fobs_code          2212079