4-(<i>p</i>-Fluorobenzylideneamino)-3-methyl-4,5-dihydro-1<i>H</i>-1,2,4-triazol-5-one
Şamil Işık; Kahveci, Bahittin; Erbil Ag̃ar; Selami Şaşmaz; Acta Crystallographica Section E 59 (2003) o1165–o1166; doi:10.1107/S1600536803013047

data_2202315
_publ_section_title
4-(<i>p</i>-Fluorobenzylideneamino)-3-methyl-4,5-dihydro-1<i>H</i>-1,2,4-triazol-5-one
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1165
_journal_page_last               o1166
_journal_paper_doi               10.1107/S1600536803013047
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C10 H9 F N4 O'
_chemical_formula_moiety         'C10 H9 F N4 O'
_chemical_formula_sum            'C10 H9 F N4 O'
_chemical_formula_weight         220.21
_chemical_name_systematic
;
4-(p-Fluorobenzylideneamino)-3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 106.572(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.0012(8)
_cell_length_b                   13.8430(12)
_cell_length_c                   11.1307(11)
_cell_measurement_reflns_used    8026
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.49
_cell_measurement_theta_min      1.47
_cell_volume                     1033.95(19)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        X-RED
_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 0.990
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS-II'
_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       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10015
_diffrn_reflns_theta_full        29.49
_diffrn_reflns_theta_max         29.49
_diffrn_reflns_theta_min         1.47
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.367
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.144
_refine_diff_density_min         -0.203
_refine_ls_extinction_coef       0.054(11)
_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   0.894
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         2861
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.894
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0372
_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^)+(0.0664P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1017
_refine_ls_wR_factor_ref         0.1073
_reflns_number_gt                1657
_reflns_number_total             2861
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6280.cif
_cod_data_source_block           I
_cod_original_cell_volume        1033.95(18)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2202315
_cod_database_fobs_code          2202315