2-(4-Bromobenzenesulfonamido)acetic acid
Arshad, Muhammad Nadeem; Khan, Islam Ullah; Shafiq, Muhammad; Khan, Muhammad Naeem; Stoeckli-Evans, Helen; Acta Crystallographica Section E 65 (2009) o1816–; doi:10.1107/S160053680902604X

data_2222894
_publ_section_title
;
 2-(4-Bromobenzenesulfonamido)acetic acid
;
_journal_coeditor_code           TK2493
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1816
_journal_paper_doi               10.1107/S160053680902604X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C8 H8 Br N O4 S'
_chemical_formula_moiety         'C8 H8 Br N O4 S'
_chemical_formula_sum            'C8 H8 Br N O4 S'
_chemical_formula_weight         294.12
_chemical_name_common            '{[(4-bromophenyl)sulfonyl]amino}acetic acid'
_chemical_name_systematic
;
2-(4-Bromobenzenesulfonamido)acetic acid
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.691(4)
_cell_angle_beta                 88.667(5)
_cell_angle_gamma                81.404(4)
_cell_formula_units_Z            2
_cell_length_a                   5.0042(4)
_cell_length_b                   7.9997(6)
_cell_length_c                   13.2289(11)
_cell_measurement_reflns_used    1869
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.78
_cell_measurement_theta_min      2.19
_cell_volume                     515.18(7)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>,  2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_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  0.0564
_diffrn_reflns_av_sigmaI/netI    0.0874
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10359
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.62
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.184
_exptl_absorpt_correction_T_max  0.632
_exptl_absorpt_correction_T_min  0.612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.896
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             292
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.150
_refine_diff_density_min         -0.376
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2557
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.1428
_refine_ls_R_factor_gt           0.0582
_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^)+(0.0872P)^2^+0.2177P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1679
_reflns_number_gt                1243
_reflns_number_total             2557
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2493.cif
_cod_data_source_block           I
_cod_database_code               2222894
_cod_database_fobs_code          2222894