6-(2-Fluorobenzylidene)-2-[1-(2-fluoro-4-biphenyl)ethyl]thiazolo[3,2-<i>b</i>][1,2,4]triazol-5(6<i>H</i>)-one
Köysal, Yavuz; Işık, Şamil; Dog̃daş, Emine; Tozkoparan, Birsen; Ertan, Mevlüt; Acta Crystallographica Section C 60 (2004) o356–o357; doi:10.1107/S010827010400410X

data_2013903
_publ_section_title
6-(2-Fluorobenzylidene)-2-[1-(2-fluoro-4-biphenyl)ethyl]thiazolo[3,2-<i>b</i>][1,2,4]triazol-5(6<i>H</i>)-one
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o356
_journal_page_last               o357
_journal_paper_doi               10.1107/S010827010400410X
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C25 H17 F2 N3 O S'
_chemical_formula_moiety         'C25 H17 F2 N3 O S'
_chemical_formula_sum            'C25 H17 F2 N3 O S'
_chemical_formula_weight         445.48
_chemical_name_systematic
;
2-[1-[(3-fluoro-4-phenyl]ethyl]-6-(2-fluorobenzylidene)thiazolo[3,2-b]-
1,2,4-triazol-5(6H)-one
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   24.059(3)
_cell_length_b                   54.213(5)
_cell_length_c                   6.5223(5)
_cell_measurement_reflns_used    8331
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.93
_cell_measurement_theta_min      1.50
_cell_volume                     8507.1(15)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material
'WinGX (Farrugia, 1997) and PARST (Nardelli, 1995)'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       \w
_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  0.0648
_diffrn_reflns_av_sigmaI/netI    0.1229
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       64
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            10401
_diffrn_reflns_theta_full        25.53
_diffrn_reflns_theta_max         25.53
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    0.193
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3680
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.227
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.123
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.00(14)
_refine_ls_extinction_coef       0.00023(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   0.666
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         2135
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.666
_refine_ls_R_factor_all          0.1134
_refine_ls_R_factor_gt           0.0369
_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^)+(0.0269P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0603
_refine_ls_wR_factor_ref         0.0689
_reflns_number_gt                813
_reflns_number_total             2135
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            av1166.cif
_cod_data_source_block           I
_cod_original_cell_volume        8507.3(15)
_cod_database_code               2013903