2-(4-Bromobenzenesulfonamido)-2-phenylacetic acid monohydrate
Arshad, Muhammad Nadeem; Khan, Islam Ullah; Akkurt, Mehmet; Shafiq, Muhammad; Acta Crystallographica Section E 65 (2009) o1953–o1954; doi:10.1107/S160053680902830X

data_2222600
_publ_section_title
;
 2-(4-Bromobenzenesulfonamido)-2-phenylacetic acid monohydrate
;
_journal_coeditor_code           BT5013
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1953
_journal_page_last               o1954
_journal_paper_doi               10.1107/S160053680902830X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C14 H12 Br N O4 S, H2 O'
_chemical_formula_moiety         'C14 H12 Br N O4 S, H2 O'
_chemical_formula_sum            'C14 H14 Br N O5 S'
_chemical_formula_weight         388.23
_chemical_name_systematic
;
2-(4-Bromobenzenesulfonamido)-2-phenylacetic acid monohydrate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.5654(13)
_cell_length_b                   16.230(4)
_cell_length_c                   17.597(4)
_cell_measurement_reflns_used    868
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      16.36
_cell_measurement_theta_min      2.31
_cell_volume                     1589.5(6)
_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  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.968
_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  0.0833
_diffrn_reflns_av_sigmaI/netI    0.2002
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9588
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        27.23
_diffrn_reflns_theta_max         27.23
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    2.739
_exptl_absorpt_correction_T_max  0.7906
_exptl_absorpt_correction_T_min  0.4744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker 2007)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       'rod like'
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.400
_refine_ls_abs_structure_details 'Flack (1983), 1246 Freidel pairs'
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         3315
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.930
_refine_ls_R_factor_all          0.2150
_refine_ls_R_factor_gt           0.0566
_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^)+(0.0737P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1102
_refine_ls_wR_factor_ref         0.1798
_reflns_number_gt                1227
_reflns_number_total             3315
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5013.cif
_cod_data_source_block           I
_cod_database_code               2222600
_cod_database_fobs_code          2222600