4-Bromo-<i>N</i>-(4-fluorophenyl)benzenesulfonamide
Rodrigues, Vinola Z.; Suchetan, P. A.; Saritha, L.; Lokanath, N. K.; Naveen, S.; IUCrData 1 (2016) x161256–; doi:10.1107/S2414314616012566

data_1543875
_publ_section_title
;
 4-Bromo-<i>N</i>-(4-fluorophenyl)benzenesulfonamide
;
_journal_coeditor_code           LH4010
_journal_issue                   8
_journal_name_full               IUCrData
_journal_page_first              x161256
_journal_paper_doi               10.1107/S2414314616012566
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C12 H9 Br F N O2 S'
_chemical_formula_moiety         'C12 H9 Br F N O2 S'
_chemical_formula_sum            'C12 H9 Br F N O2 S'
_chemical_formula_weight         330.17
_chemical_name_systematic
;
4-Bromo-<i>N</i>-(4-fluorophenyl)benzenesulfonamide
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.7608(6)
_cell_length_b                   12.4156(4)
_cell_length_c                   5.0776(2)
_cell_measurement_reflns_used    137
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      64.1
_cell_measurement_theta_min      5.7
_cell_volume                     1245.75(7)
_computing_cell_refinement       'APEX2 and SAINT-Plus (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 2009)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_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 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_sigmaI/netI    0.0548
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            5649
_diffrn_reflns_theta_full        64.09
_diffrn_reflns_theta_max         64.09
_diffrn_reflns_theta_min         5.72
_diffrn_standards_decay_%        0.1
_diffrn_standards_interval_count 1
_diffrn_standards_interval_time  1
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    6.144
_exptl_absorpt_correction_T_max  0.311
_exptl_absorpt_correction_T_min  0.238
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.360
_refine_ls_abs_structure_details 'Flack (1983), 547 Friedel pairs'
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         1688
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0334
_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^)+(0.0511P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0833
_reflns_number_gt                1621
_reflns_number_total             1688
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh4010sup1.cif
_cod_data_source_block           I
_cod_database_code               1543875
_cod_database_fobs_code          1543875