Crystal structures of <i>N</i>-(3-fluorobenzoyl)benzenesulfonamide and <i>N</i>-(3-fluorobenzoyl)-4-methylbenzenesulfonamide
Suchetan, P. A.; Naveen, S.; Lokanath, N. K.; Lakshmikantha, H. N.; Srivishnu, K. S.; Supriya, G. M.; Acta Crystallographica Section E 72 (2016) 428–431; doi:10.1107/S2056989016003248

data_2020428
_publ_section_title
;
 Crystal structures of <i>N</i>-(3-fluorobenzoyl)benzenesulfonamide and
 <i>N</i>-(3-fluorobenzoyl)-4-methylbenzenesulfonamide
;
_journal_coeditor_code           HB7565
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              428
_journal_page_last               431
_journal_paper_doi               10.1107/S2056989016003248
_journal_volume                  72
_journal_year                    2016
_chemical_formula_moiety         'C13 H10 F N O3 S'
_chemical_formula_sum            'C13 H10 F N O3 S'
_chemical_formula_weight         279.28
_chemical_melting_point          442
_chemical_name_systematic
;
<i>N</i>-(3-Fluorobenzoyl)benzenesulfonamide
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.1350(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.4036(8)
_cell_length_b                   5.7673(2)
_cell_length_c                   19.5525(7)
_cell_measurement_reflns_used    123
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      64.8
_cell_measurement_theta_min      4.1
_cell_volume                     2411.90(15)
_computing_cell_refinement
;
SAINT-Plus (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 2009)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'phi and \f 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  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8647
_diffrn_reflns_theta_full        64.75
_diffrn_reflns_theta_max         64.75
_diffrn_reflns_theta_min         4.13
_diffrn_standards_decay_%        0.1
_diffrn_standards_interval_count 1
_diffrn_standards_interval_time  2
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    2.563
_exptl_absorpt_correction_T_max  0.614
_exptl_absorpt_correction_T_min  0.512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.381
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         1985
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0419
_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^)+(0.1050P)^2^+2.9874P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1289
_refine_ls_wR_factor_ref         0.1332
_reflns_number_gt                1846
_reflns_number_total             1985
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7565sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 2020428--2020429.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2020428
_cod_database_fobs_code          2020428