4-Methyl-<i>N</i>-[(<i>Z</i>)-3-(4-methylphenylsulfonyl)-1,3-thiazolidin-2-ylidene]benzenesulfonamide
Hu, Hui-Ling; Yang, Geng-Ren; Yeh, Chun-Wei; Acta Crystallographica Section E 67 (2011) o2103–; doi:10.1107/S1600536811028807

data_2231088
_publ_section_title
;
 4-Methyl-<i>N</i>-[(<i>Z</i>)-3-(4-methylphenylsulfonyl)-1,3-thiazolidin-2-ylidene]benzenesulfonamide
;
_journal_coeditor_code           FJ2445
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2103
_journal_paper_doi               10.1107/S1600536811028807
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C17 H18 N2 O4 S3'
_chemical_formula_moiety         'C17 H18 N2 O4 S3'
_chemical_formula_sum            'C17 H18 N2 O4 S3'
_chemical_formula_weight         410.51
_chemical_name_systematic
;
4-Methyl-<i>N</i>-[(<i>Z</i>)-3-(4-methylphenylsulfonyl)-1,3-thiazolidin-2-
ylidene]benzenesulfonamide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 102.6660(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3825(2)
_cell_length_b                   14.4047(2)
_cell_length_c                   14.2279(3)
_cell_measurement_reflns_used    8638
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.2095
_cell_measurement_theta_min      2.3815
_cell_volume                     1876.14(6)
_computing_cell_refinement       'SAINT (Bruker, 2010)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2010)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 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 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0201
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17749
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.420
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.290
_refine_ls_extinction_coef       0.0091(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         4652
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0365
_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^)+(0.0497P)^2^+0.6237P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1070
_reflns_number_gt                3756
_reflns_number_total             4652
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            fj2445.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2231088
_cod_database_fobs_code          2231088