2-(2,4-Dichlorophenyl)-3-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one
Wan, Rong; Yin, Li-He; Han, Feng; Wang, Bin; Wang, Jin-Tang; Acta Crystallographica Section E 64 (2008) o795–; doi:10.1107/S1600536808008465

data_2218145
_publ_section_title
2-(2,4-Dichlorophenyl)-3-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one
_journal_coeditor_code           HK2442
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o795
_journal_paper_doi               10.1107/S1600536808008465
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C18 H13 Cl2 N3 O2 S2'
_chemical_formula_moiety         'C18 H13 Cl2 N3 O2 S2'
_chemical_formula_sum            'C18 H13 Cl2 N3 O2 S2'
_chemical_formula_weight         438.33
_chemical_melting_point_gt       507
_chemical_melting_point_lt       509
_chemical_name_systematic
;
2-(2,4-Dichlorophenyl)-3-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-1,3-
thiazolidin-4-one
;
_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                93.19(3)
_cell_angle_beta                 96.43(3)
_cell_angle_gamma                105.89(3)
_cell_formula_units_Z            2
_cell_length_a                   7.1310(14)
_cell_length_b                   8.1540(16)
_cell_length_c                   16.671(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      9
_cell_volume                     922.7(3)
_computing_cell_refinement       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0840
_diffrn_reflns_av_sigmaI/netI    0.0550
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3606
_diffrn_reflns_theta_full        25.18
_diffrn_reflns_theta_max         25.18
_diffrn_reflns_theta_min         1.23
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.598
_exptl_absorpt_correction_T_max  0.9426
_exptl_absorpt_correction_T_min  0.8410
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.608
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3315
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1082
_refine_ls_R_factor_gt           0.0674
_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^)+(0.1P)^2^+2P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1653
_refine_ls_wR_factor_ref         0.2113
_reflns_number_gt                2228
_reflns_number_total             3315
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2442.cif
_cod_data_source_block           I
_cod_database_code               2218145
_cod_database_fobs_code          2218145