4-(4-Chlorophenyl)-3-(4-phenylpent-4-enyloxy)-1,3-thiazole-2(3<i>H</i>)-thione
Hartung, Jens; Schwarz, Michaela; Paulus, Erich F.; Svoboda, Ingrid; Fuess, Hartmut; Acta Crystallographica Section C 62 (2006) o386–o388; doi:10.1107/S0108270106004677

data_2015439
_publ_section_title
4-(4-Chlorophenyl)-3-(4-phenylpent-4-enyloxy)-1,3-thiazole-2(3<i>H</i>)-thione
_journal_coeditor_code           HJ1090
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o386
_journal_page_last               o388
_journal_paper_doi               10.1107/S0108270106004677
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C20 H18 Cl N O S2'
_chemical_formula_moiety         'C20 H18 Cl N O S2'
_chemical_formula_sum            'C20 H18 Cl N O S2'
_chemical_formula_weight         387.92
_chemical_name_systematic
;
4-(4-Chlorophenyl)-3-(4-phenylpent-4-enyloxy)thiazole-2(3H)-thione
;
_space_group_IT_number           159
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3 -2c'
_symmetry_space_group_name_H-M   'P 3 1 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   36.21710(10)
_cell_length_b                   36.21710(10)
_cell_length_c                   7.66950(10)
_cell_measurement_reflns_used    10106
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.73
_cell_measurement_theta_min      1.12
_cell_volume                     8712.14(12)
_computing_cell_refinement       AXS-software
_computing_data_collection       AXS-software
_computing_data_reduction        AXS-software
_computing_molecular_graphics
'PLATON (Spek, 2003) and ORTEP-3 (Farrugia, 1997, 2005)'
_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 0.944
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Bruker four-circle CCD area-detector'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode,focus:0.5 x 5mm,50 kV,120 mA'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0238
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            49608
_diffrn_reflns_theta_full        25.73
_diffrn_reflns_theta_max         25.73
_diffrn_reflns_theta_min         1.30
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.421
_exptl_absorpt_correction_T_max  0.9206
_exptl_absorpt_correction_T_min  0.8236
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal rod'
_exptl_crystal_F_000             3636
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.144
_refine_diff_density_min         -0.155
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.11(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.296
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     677
_refine_ls_number_reflns         10106
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.296
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0132P)^2^+4.1632P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0964
_reflns_number_gt                8858
_reflns_number_total             10106
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hj1090.cif
_cod_data_source_block           I
_cod_database_code               2015439
_cod_database_fobs_code          2015439