4-(<i>m</i>-Chlorobenzylamino)-3-phenyl-4,5-dihydro-1<i>H</i>-1,2,4-triazol-5-one
Özdemir, Namık; Dinçer, Muharrem; Kahveci, Bahittin; Ağar, Erbil; Şaşmaz, Selami; Acta Crystallographica Section E 59 (2003) o1223–o1225; doi:10.1107/S1600536803015988

data_2203017
_publ_section_title
4-(<i>m</i>-Chlorobenzylamino)-3-phenyl-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              o1223
_journal_page_last               o1225
_journal_paper_doi               10.1107/S1600536803015988
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C15 H13 Cl N4 O'
_chemical_formula_moiety         'C15 H13 Cl N4 O'
_chemical_formula_sum            'C15 H13 Cl N4 O'
_chemical_formula_weight         300.74
_chemical_name_systematic
;
4-(m-Chlorobenzylamino)-3-phenyl-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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine-INITIALISE'
_cell_angle_alpha                88.224(10)
_cell_angle_beta                 80.974(11)
_cell_angle_gamma                72.945(10)
_cell_formula_units_Z            2
_cell_length_a                   7.1819(10)
_cell_length_b                   7.4204(9)
_cell_length_c                   14.3295(19)
_cell_measurement_reflns_used    6723
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.5
_cell_measurement_theta_min      2.7
_cell_volume                     720.94(17)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2001)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2001)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       \f
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source         'sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_av_sigmaI/netI    0.011
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2327
_diffrn_reflns_theta_full        24.8
_diffrn_reflns_theta_max         24.8
_diffrn_reflns_theta_min         2.9
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.27
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless'
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         2327
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.07
_refine_ls_R_factor_all          0.044
_refine_ls_R_factor_gt           0.039
_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^)+(0.1P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.122
_refine_ls_wR_factor_ref         0.126
_reflns_number_gt                1975
_reflns_number_total             2327
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ya6168.cif
_cod_data_source_block           I
_cod_original_cell_volume        720.94(16)
_cod_database_code               2203017
_cod_database_fobs_code          2203017