2-(4-Fluorophenyl)-3-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]thiazolidin-4-one
Wan, Rong; Wu, Feng; Han, Feng; Guan, Jian-Ling; Zhang, Jin-Jun; Wang, Jin-Tang; Acta Crystallographica Section E 62 (2006) o3984–o3985; doi:10.1107/S1600536806032636

data_2210357
_publ_section_title
2-(4-Fluorophenyl)-3-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]thiazolidin-4-one
_journal_coeditor_code           OB2050
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3984
_journal_page_last               o3985
_journal_paper_doi               10.1107/S1600536806032636
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C18 H14 F N3 O2 S2'
_chemical_formula_moiety         'C18 H14 F N3 O2 S2'
_chemical_formula_sum            'C18 H14 F N3 O2 S2'
_chemical_formula_weight         387.44
_chemical_melting_point          .513E-305
_chemical_name_systematic
;
2-(4-Fluorophenyl)-3-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]thiazolidin-
4-one
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 101.55(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.750(4)
_cell_length_b                   6.3720(13)
_cell_length_c                   31.761(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      13
_cell_measurement_theta_min      10
_cell_volume                     3519.5(13)
_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      298
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  '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  0.0887
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            3562
_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         1.31
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  2h
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.331
_exptl_absorpt_correction_T_max  0.9073
_exptl_absorpt_correction_T_min  0.8791
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.296
_refine_ls_extinction_coef       0.0034(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3449
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0528
_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^)+(0.0642P)^2^+4.2621P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1277
_refine_ls_wR_factor_ref         0.1458
_reflns_number_gt                2562
_reflns_number_total             3449
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob2050.cif
_cod_data_source_block           I
_cod_original_cell_volume        3519.5(12)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               2210357
_cod_database_fobs_code          2210357