3-Benzyl-4-(<i>p</i>-fluorobenzylidenamino)-4,5-dihydro-1<i>H</i>-1,2,4-triazol-5-one
Şamil Işık; Kahveci, Bahittin; Ayşen Ag̃ar; Selami Şaşmaz; Acta Crystallographica Section E 59 (2003) o1053–o1054; doi:10.1107/S1600536803011474

data_2202549
_publ_section_title
3-Benzyl-4-(<i>p</i>-fluorobenzylidenamino)-4,5-dihydro-1<i>H</i>-1,2,4-triazol-5-one
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1053
_journal_page_last               o1054
_journal_paper_doi               10.1107/S1600536803011474
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C16 H13 F N4 O'
_chemical_formula_moiety         'C16 H13 F N4 O'
_chemical_formula_sum            'C16 H13 F N4 O'
_chemical_formula_weight         296.30
_chemical_name_systematic
;
3-Benzyl-4-(p-Fluorobenzylidenamino)-4,5-dihydro-1H-1,2,4-triazol-5-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                96.40(2)
_cell_angle_beta                 102.944(17)
_cell_angle_gamma                108.394(16)
_cell_formula_units_Z            2
_cell_length_a                   7.0290(15)
_cell_length_b                   10.141(2)
_cell_length_c                   11.205(3)
_cell_measurement_reflns_used    8077
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.47
_cell_measurement_theta_min      0.00
_cell_volume                     724.2(3)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material
'WinGX (Farrugia, 1997) and PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.879
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3550
_diffrn_reflns_theta_full        13.01
_diffrn_reflns_theta_max         29.27
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             308
_exptl_crystal_size_max          0.750
_exptl_crystal_size_mid          0.457
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.170
_refine_diff_density_min         -0.173
_refine_ls_extinction_coef       0.028(10)
_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   0.997
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         3550
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0472
_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^)+(0.1093P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1288
_refine_ls_wR_factor_ref         0.1530
_reflns_number_gt                2341
_reflns_number_total             3550
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cv6196.cif
_cod_data_source_block           I
_cod_database_code               2202549
_cod_database_fobs_code          2202549