<i>N</i>-(4-Chlorophenylsulfonyl)-4-iodobenzamide
Naveen, S.; Sudha, A. G.; Suresha, E.; Lokanath, N. K.; Suchetan, P. A.; Warad, Ismail; IUCrData 2 (2017) x170025–; doi:10.1107/S2414314617000256

data_1545039
_publ_section_title
;
 <i>N</i>-(4-Chlorophenylsulfonyl)-4-iodobenzamide
;
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x170025
_journal_paper_doi               10.1107/S2414314617000256
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C13 H9 Cl I N O3 S'
_chemical_formula_moiety         'C13 H9 Cl I N O3 S'
_chemical_formula_sum            'C13 H9 Cl I N O3 S'
_chemical_formula_weight         421.62
_chemical_melting_point          425
_chemical_name_systematic
;
<i>N</i>-(4-Chlorophenylsulfonyl)-4-iodobenzamide
;
_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                 104.223(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.1163(18)
_cell_length_b                   13.3947(13)
_cell_length_c                   12.3002(13)
_cell_measurement_reflns_used    144
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      64.2
_cell_measurement_theta_min      4.2
_cell_volume                     2893.3(5)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0722
_diffrn_reflns_av_sigmaI/netI    0.0549
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13818
_diffrn_reflns_theta_full        64.20
_diffrn_reflns_theta_max         64.20
_diffrn_reflns_theta_min         4.15
_diffrn_standards_decay_%        0.1
_diffrn_standards_interval_count 2
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    20.508
_exptl_absorpt_correction_T_max  0.0796
_exptl_absorpt_correction_T_min  0.0691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.936
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.578
_refine_diff_density_min         -1.824
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         2369
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0638
_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^)+(0.1376P)^2^+0.0790P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1651
_refine_ls_wR_factor_ref         0.1724
_reflns_number_gt                2178
_reflns_number_total             2369
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            su4120sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1545039
_cod_database_fobs_code          1545039