1-Acetyl-4-(<i>p</i>-chlorobenzylideneamino)-3-methyl-4,5-dihydro-1<i>H</i>-1,2,4-triazol-5-one
Çoruh, Ufuk; Kahveci, Bahittin; Şaşmaz, Selami; Ag̃ar, Erbil; Youngme Kim; Acta Crystallographica Section E 59 (2003) o530–o532; doi:10.1107/S1600536803005129

data_2201959
_publ_section_title
1-Acetyl-4-(<i>p</i>-chlorobenzylideneamino)-3-methyl-4,5-dihydro-1<i>H</i>-1,2,4-triazol-5-one
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o530
_journal_page_last               o532
_journal_paper_doi               10.1107/S1600536803005129
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C12 H11 Cl N4 O2'
_chemical_formula_moiety         'C12 H11 Cl N4 O2'
_chemical_formula_sum            'C12 H11 Cl N4 O2'
_chemical_formula_weight         278.70
_chemical_name_systematic
;
1-Acetyl-3-methyl-4-(P-chlorobenzylidenamino)-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                93.13(2)
_cell_angle_beta                 98.20(2)
_cell_angle_gamma                95.86(2)
_cell_formula_units_Z            2
_cell_length_a                   6.910(3)
_cell_length_b                   7.5682(10)
_cell_length_c                   12.380(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.38
_cell_measurement_theta_min      8.21
_cell_volume                     635.9(3)
_computing_cell_refinement       'CAD-4-PC Software'
_computing_data_collection       'CAD-4-PC Software (Enraf-Nonius, 1992)'
_computing_data_reduction        'XCAD4 (Harms, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-7 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4 MACH3'
_diffrn_measurement_method       \w-2\q
_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  0.0154
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2723
_diffrn_reflns_theta_full        25.96
_diffrn_reflns_theta_max         25.96
_diffrn_reflns_theta_min         2.71
_diffrn_standards_decay_%        0.1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.304
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             288
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.187
_refine_diff_density_min         -0.235
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2503
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0593P)^2^+0.0855P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1211
_reflns_number_gt                1527
_reflns_number_total             2503
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn6057.cif
_cod_data_source_block           I
_cod_database_code               2201959
_cod_database_fobs_code          2201959