2-(4-Chlorophenyl)-3-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]thiazolidin-4-one
Wan, Rong; Guan, Jianning; Han, Feng; Wu, Feng; Wang, Jin-Tang; Acta Crystallographica Section E 62 (2006) o5274–o5275; doi:10.1107/S1600536806042772

data_2210920
_publ_section_title
2-(4-Chlorophenyl)-3-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]thiazolidin-4-one
_journal_coeditor_code           CF2057
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5274
_journal_page_last               o5275
_journal_paper_doi               10.1107/S1600536806042772
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C18 H14 Cl N3 O2 S2'
_chemical_formula_moiety         'C18 H14 Cl N3 O2 S2'
_chemical_formula_sum            'C18 H14 Cl N3 O2 S2'
_chemical_formula_weight         403.89
_chemical_melting_point          .473E-305
_chemical_name_systematic
;
2-(4-Chlorophenyl)-3-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]thiazolidin-
4-one
;
_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                 109.08(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.4380(13)
_cell_length_b                   31.803(6)
_cell_length_c                   9.2650(19)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      10
_cell_volume                     1792.8(7)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_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  0.0437
_diffrn_reflns_av_sigmaI/netI    0.0521
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3816
_diffrn_reflns_theta_full        25.96
_diffrn_reflns_theta_max         25.96
_diffrn_reflns_theta_min         1.28
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.464
_exptl_absorpt_correction_T_max  0.873
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.455
_refine_ls_extinction_coef       0.0034(4)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3505
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0518
_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^)+(0.05P)^2^+2.3P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1372
_reflns_number_gt                2453
_reflns_number_total             3505
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf2057.cif
_cod_data_source_block           I
_cod_original_cell_volume        1792.8(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2210920
_cod_database_fobs_code          2210920