Crystal structures of three <i>N</i>-(arylsulfonyl)-4-fluorobenzamides
Suchetan, P. A.; Naveen, S.; Lokanath, N. K.; Srivishnu, K. S.; Supriya, G. M.; Lakshmikantha, H. N.; Acta Crystallographica Section E 72 (2016) 575–582; doi:10.1107/S2056989016005089

data_2241630
_publ_section_title
;
 Crystal structures of three <i>N</i>-(arylsulfonyl)-4-fluorobenzamides
;
_journal_coeditor_code           SU5287
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              575
_journal_page_last               582
_journal_paper_doi               10.1107/S2056989016005089
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C13 H9 Cl F N O3 S, H2 O'
_chemical_formula_moiety         'C13 H9 Cl F N O3 S, H2 O'
_chemical_formula_sum            'C13 H11 Cl F N O4 S'
_chemical_formula_weight         331.74
_chemical_melting_point          456
_chemical_name_systematic
;
<i>N</i>-(4-Chlorophenylsulfonyl)-4-fluorobenzamide monohydrate
;
_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                 94.4810(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   45.5989(11)
_cell_length_b                   4.88530(10)
_cell_length_c                   12.6517(3)
_cell_measurement_reflns_used    163
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      64.3
_cell_measurement_theta_min      5.8
_cell_volume                     2809.73(11)
_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 <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 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0535
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11176
_diffrn_reflns_theta_full        64.31
_diffrn_reflns_theta_max         64.31
_diffrn_reflns_theta_min         5.84
_diffrn_standards_decay_%        0.1
_diffrn_standards_interval_count 1
_diffrn_standards_interval_time  2
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    4.064
_exptl_absorpt_correction_T_max  0.393
_exptl_absorpt_correction_T_min  0.369
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.347
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         2320
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.935
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0385
_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^)+(0.0912P)^2^+2.0870P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1184
_reflns_number_gt                2030
_reflns_number_total             2320
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            su5287sup1.cif
_cod_data_source_block           III
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2241630