5-[4-Chloro-2-(4-chlorobenzylsulfanyl)thiazol-5-ylmethylene]-3-(2,4-dichlorobenzyl)thiazolidine-2,4-dione
Özgen, Özen; Bozdag̃–Dündar, Oya; Ertan, Rahmiye; Kendi, Engin; Acta Crystallographica Section E 63 (2007) o2355–o2356; doi:10.1107/S1600536807015139

data_2213341
_publ_section_title
5-[4-Chloro-2-(4-chlorobenzylsulfanyl)thiazol-5-ylmethylene]-3-(2,4-dichlorobenzyl)thiazolidine-2,4-dione
_journal_coeditor_code           HB2351
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2355
_journal_page_last               o2356
_journal_paper_doi               10.1107/S1600536807015139
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C21 H12 Cl4 N2 O2 S3'
_chemical_formula_moiety         'C21 H12 Cl4 N2 O2 S3'
_chemical_formula_sum            'C21 H12 Cl4 N2 O2 S3'
_chemical_formula_weight         562.31
_chemical_name_systematic
;
5-[4-Chloro-2-(4-chlorobenzylsulfanyl)thiazol-5-ylmethylene]-3-(2,4-
dichlorobenzyl)thiazolidine-2,4-dione
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                100.386(8)
_cell_angle_beta                 99.594(7)
_cell_angle_gamma                104.237(10)
_cell_formula_units_Z            4
_cell_length_a                   8.0420(7)
_cell_length_b                   14.359(2)
_cell_length_c                   21.2641(15)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.61
_cell_measurement_theta_min      12.84
_cell_volume                     2283.0(4)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection
;
CAD-4 Express (Enraf--Nonius, 1994)
;
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       'Nonprofiled \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enraf--Nonius FR590'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1114
_diffrn_reflns_av_sigmaI/netI    0.2478
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            9143
_diffrn_reflns_theta_full        70.78
_diffrn_reflns_theta_max         70.78
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        -14
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.485
_exptl_absorpt_correction_T_max  0.346
_exptl_absorpt_correction_T_min  0.237
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.466
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         8769
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.2863
_refine_ls_R_factor_gt           0.0758
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0668P)^2^+1.0407P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1644
_refine_ls_wR_factor_ref         0.2212
_reflns_number_gt                3186
_reflns_number_total             8769
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2351.cif
_cod_data_source_block           I
_cod_database_code               2213341