4-Iodo-<i>N</i>-(<i>o</i>-tolylsulfonyl)benzamide
Naveen, S.; Suresha, E.; Sudha, A. G.; Lokanath, N. K.; Suchetan, P. A.; Abdoh, M.; IUCrData 2 (2017) x162030–; doi:10.1107/S2414314616020307

data_1545013
_publ_section_title
;
 4-Iodo-<i>N</i>-(<i>o</i>-tolylsulfonyl)benzamide
;
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x162030
_journal_paper_doi               10.1107/S2414314616020307
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C14 H12 I N O3 S'
_chemical_formula_moiety         'C14 H12 I N O3 S'
_chemical_formula_sum            'C14 H12 I N O3 S'
_chemical_formula_weight         401.21
_chemical_melting_point          450
_chemical_name_systematic
;
4-Iodo-<i>N</i>-(<i>o</i>-tolylsulfonyl)benzamide
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                119.140(4)
_cell_angle_beta                 94.668(5)
_cell_angle_gamma                93.182(5)
_cell_formula_units_Z            4
_cell_length_a                   11.0543(10)
_cell_length_b                   12.1612(10)
_cell_length_c                   12.3464(10)
_cell_measurement_reflns_used    133
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      64.4
_cell_measurement_theta_min      4.0
_cell_volume                     1436.2(2)
_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
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2016 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0924
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17365
_diffrn_reflns_theta_full        64.427
_diffrn_reflns_theta_max         64.427
_diffrn_reflns_theta_min         5.409
_exptl_absorpt_coefficient_mu    18.944
_exptl_absorpt_correction_T_max  0.266
_exptl_absorpt_correction_T_min  0.124
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.855
_exptl_crystal_description       Prism
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.402
_refine_diff_density_min         -1.392
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         4724
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0624
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1130P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1633
_refine_ls_wR_factor_ref         0.1816
_reflns_number_gt                3621
_reflns_number_total             4724
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su4116sup1.cif
_cod_data_source_block           I
_cod_database_code               1545013
_cod_database_fobs_code          1545013
_shelx_estimated_absorpt_t_min   0.088
_shelx_estimated_absorpt_t_max   0.351
_shelx_hkl_checksum              18117
_shelx_res_checksum              25346