4-(<i>m</i>-Chlorobenzylamino)-3-methyl-4,5-dihydro-1<i>H</i>-1,2,4-triazol-5-one
Ocak, Nazan; Kahveci, Bahattin; Şaşmaz, Selami; Aǧar, Erbil; Erdönmez, Ahmet; Acta Crystallographica Section E 59 (2003) o1137–o1138; doi:10.1107/S1600536803015058

data_2202558
_publ_section_title
4-(<i>m</i>-Chlorobenzylamino)-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              o1137
_journal_page_last               o1138
_journal_paper_doi               10.1107/S1600536803015058
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C10 H11 Cl N4 O'
_chemical_formula_moiety         'C10 H11 Cl N4 O'
_chemical_formula_sum            'C10 H11 Cl N4 O'
_chemical_formula_weight         238.68
_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                 114.963(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.3423(15)
_cell_length_b                   5.8708(3)
_cell_length_c                   15.2730(14)
_cell_measurement_reflns_used    14391
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.30
_cell_measurement_theta_min      1.71
_cell_volume                     1165.86(19)
_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, 1999), PARST (Nardelli, 1995) and PLATON (Spek, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Stoe IPDS-II'
_diffrn_measurement_method       'rotation method'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3218
_diffrn_reflns_theta_full        29.44
_diffrn_reflns_theta_max         29.44
_diffrn_reflns_theta_min         2.69
_exptl_absorpt_coefficient_mu    0.312
_exptl_absorpt_correction_T_max  0.9232
_exptl_absorpt_correction_T_min  0.8394
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.460
_exptl_crystal_size_min          0.280
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.426
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.856
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         3218
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.856
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0625
_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^)+(0.1356P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1899
_refine_ls_wR_factor_ref         0.2053
_reflns_number_gt                1519
_reflns_number_total             3218
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv6206.cif
_cod_data_source_block           I
_cod_original_cell_volume        1165.86(17)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2202558
_cod_database_fobs_code          2202558