4-Amino-2-(<i>p</i>-chlorophenyl)-5-methyl-3,4-dihydro-2<i>H</i>-1,2,4-triazol-3-one
Thamotharan, S.; Parthasarathi, V.; Kavali, Jyoti R.; Badami, Bharati; Schenk, Kurt J.; Acta Crystallographica Section E 59 (2003) o964–o966; doi:10.1107/S1600536803012480

data_2202550
_publ_section_title
4-Amino-2-(<i>p</i>-chlorophenyl)-5-methyl-3,4-dihydro-2<i>H</i>-1,2,4-triazol-3-one
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o964
_journal_page_last               o966
_journal_paper_doi               10.1107/S1600536803012480
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C9 H9 Cl N4 O'
_chemical_formula_moiety         'C9 H9 Cl N4 O'
_chemical_formula_sum            'C9 H9 Cl N4 O'
_chemical_formula_weight         224.65
_chemical_melting_point          458
_chemical_name_systematic
;
4-Amino-2-(p-chlorophenyl)-5-methyl-3,4-dihydro-2H-1,2,4-triazol-3-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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                117.09(3)
_cell_angle_beta                 90.79(3)
_cell_angle_gamma                91.89(3)
_cell_formula_units_Z            2
_cell_length_a                   4.0135(8)
_cell_length_b                   11.691(2)
_cell_length_c                   11.986(2)
_cell_measurement_reflns_used    4074
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      12.2
_cell_volume                     500.2(2)
_computing_cell_refinement       'IPDS Software Package'
_computing_data_collection       'IPDS Software Package (Stoe & Cie, 1997)'
_computing_data_reduction        'IPDS Software Package'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF99 (Beurskens et al., 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.869
_diffrn_measured_fraction_theta_max 0.869
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'Plane graphite'
_diffrn_radiation_source         'sealed LFF X-ray tube, 12 x 0.4 mm'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0196
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4391
_diffrn_reflns_theta_full        27.82
_diffrn_reflns_theta_max         27.82
_diffrn_reflns_theta_min         3.92
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.359
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'translucent colourless'
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             232
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.165
_refine_diff_density_min         -0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2060
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0422
_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^)+(0.0674P)^2^+0.0798P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1173
_reflns_number_gt                1807
_reflns_number_total             2060
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6198.cif
_cod_data_source_block           I
_cod_original_cell_volume        500.17(16)
_cod_database_code               2202550
_cod_database_fobs_code          2202550