2-(4-Bromobenzenesulfonamido)benzoic acid
Arshad, Muhammad Nadeem; Khan, Islam Ullah; Akkurt, Mehmet; Shafiq, Muhammad; Mustafa, Ghulam; Acta Crystallographica Section E 65 (2009) o1610–o1611; doi:10.1107/S1600536809022545

data_2222383
_publ_section_title
;
 2-(4-Bromobenzenesulfonamido)benzoic acid
;
_journal_coeditor_code           IS2431
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1610
_journal_page_last               o1611
_journal_paper_doi               10.1107/S1600536809022545
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C13 H10 Br N O4 S'
_chemical_formula_moiety         'C13 H10 Br N O4 S'
_chemical_formula_sum            'C13 H10 Br N O4 S'
_chemical_formula_weight         356.19
_chemical_name_systematic
;
2-(4-Bromobenzenesulfonamido)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
_cell_angle_alpha                90
_cell_angle_beta                 98.196(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.8316(11)
_cell_length_b                   8.5684(4)
_cell_length_c                   11.6632(5)
_cell_measurement_reflns_used    3121
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.04
_cell_measurement_theta_min      2.49
_cell_volume                     2752.9(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Kappa-APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14822
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    3.149
_exptl_absorpt_correction_T_max  0.707
_exptl_absorpt_correction_T_min  0.497
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
'[Cubic fit to sin(\q)/\l - 24 parameters; Parkin <i>et al.</i>, 1995]'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.289
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         3416
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0377
_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^)+(0.033P)^2^+1.5317P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0932
_reflns_number_gt                1764
_reflns_number_total             3416
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2431.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2222383
_cod_database_fobs_code          2222383