Methyl 2-bromo-3-(4-chlorobenzenesulfonamido)benzoate
Ghafoor, Ahmad Z.; Chang, Brian; King, Christopher L.; Butcher, Ray J.; Kulkarni, Amol A.; Acta Crystallographica Section E 69 (2013) o311–; doi:10.1107/S1600536812048581

data_2237298
_publ_section_title
;
 Methyl 2-bromo-3-(4-chlorobenzenesulfonamido)benzoate
;
_journal_coeditor_code           DS2221
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o311
_journal_paper_doi               10.1107/S1600536812048581
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C14 H11 Br Cl N O4 S'
_chemical_formula_moiety         'C14 H11 Br Cl N O4 S'
_chemical_formula_sum            'C14 H11 Br Cl N O4 S'
_chemical_formula_weight         404.66
_chemical_name_systematic
;
Methyl 2-bromo-3-(4-chlorobenzenesulfonamido)benzoate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 94.505(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9206(2)
_cell_length_b                   9.4600(3)
_cell_length_c                   20.0915(6)
_cell_measurement_reflns_used    3046
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      75.6705
_cell_measurement_theta_min      4.4113
_cell_volume                     1500.78(8)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2010)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2010)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2010)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Agilent Xcalibur (Ruby, Gemini)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            5248
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         75.86
_diffrn_reflns_theta_min         4.41
_exptl_absorpt_coefficient_mu    6.840
_exptl_absorpt_correction_T_max  0.198
_exptl_absorpt_correction_T_min  0.049
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis PRO (Agilent, 2010), based on expressions derived by
Clark & Reid (1995)]
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             808
_exptl_crystal_size_max          1.0565
_exptl_crystal_size_mid          0.8773
_exptl_crystal_size_min          0.5156
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.652
_refine_ls_extinction_coef       0.0021(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         3012
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0341
_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^)+(0.0601P)^2^+0.5274P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.0928
_reflns_number_gt                2873
_reflns_number_total             3012
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ds2221.cif
_cod_data_source_block           I
_cod_original_cell_volume        1500.79(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2237298
_cod_database_fobs_code          2237298