1-Acetyl-3-(<i>p</i>-chlorobenzyl)-4-(<i>p</i>-chlorobenzylidenamino)-4,5-dihydro-1<i>H</i>-1,2,4-triazol-5-one
Ocak, Nazan; Çoruh, Ufuk; Kahveci, Bahattin; Şaşmaz, Selami; Ag̃ar, Erbil; Vázquez-López, Ezequiel M.; Erdönmez, Ahmet; Acta Crystallographica Section E 59 (2003) o750–o752; doi:10.1107/S1600536803007426

data_2201910
_publ_section_title
1-Acetyl-3-(<i>p</i>-chlorobenzyl)-4-(<i>p</i>-chlorobenzylidenamino)-4,5-dihydro-1<i>H</i>-1,2,4-triazol-5-one
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o750
_journal_page_last               o752
_journal_paper_doi               10.1107/S1600536803007426
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C18 H14 Cl2 N4 O2'
_chemical_formula_moiety         'C18 H14 Cl2 N4 O2'
_chemical_formula_sum            'C18 H14 Cl2 N4 O2'
_chemical_formula_weight         389.23
_chemical_name_systematic
;
1-Acetyl-3-(p-chlorobenzyl)-4-benzylidenamino-4,5-dihydro-
1H-1,2,4-triazole-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                84.144(3)
_cell_angle_beta                 79.466(3)
_cell_angle_gamma                76.252(3)
_cell_formula_units_Z            2
_cell_length_a                   6.7109(10)
_cell_length_b                   8.6329(12)
_cell_length_c                   15.833(2)
_cell_measurement_reflns_used    870
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.18
_cell_measurement_theta_min      2.43
_cell_volume                     874.3(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_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(2)
_diffrn_measured_fraction_theta_full 0.907
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0646
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4127
_diffrn_reflns_theta_full        24.79
_diffrn_reflns_theta_max         24.79
_diffrn_reflns_theta_min         2.43
_diffrn_standards_decay_%        negligible
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.392
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.347
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2730
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0598
_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^)+(0.0538P)^2^+0.3745P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1193
_refine_ls_wR_factor_ref         0.1330
_reflns_number_gt                1873
_reflns_number_total             2730
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cm6033.cif
_cod_data_source_block           I
_cod_database_code               2201910
_cod_database_fobs_code          2201910