1-(Benzoylmethyl)-4-[(2,4-dichlorobenzylidene)amino]-3-(2-thienylmethyl)-4,5-dihydro-1<i>H</i>-1,2,4-triazol-5-one
Ustabaş, Reşat; Çoruh, Ufuk; Sancak, Kemal; Ünver, Yasemin; Vázquez-López, Ezequiel M.; Acta Crystallographica Section E 63 (2007) o2982–o2983; doi:10.1107/S1600536807024701

data_2213753
_publ_section_title
1-(Benzoylmethyl)-4-[(2,4-dichlorobenzylidene)amino]-3-(2-thienylmethyl)-4,5-dihydro-1<i>H</i>-1,2,4-triazol-5-one
_journal_coeditor_code           DN2175
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2982
_journal_page_last               o2983
_journal_paper_doi               10.1107/S1600536807024701
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C22 H16 Cl2 N4 O2 S'
_chemical_formula_moiety         'C22 H16 Cl2 N4 O2 S'
_chemical_formula_sum            'C22 H16 Cl2 N4 O2 S'
_chemical_formula_weight         471.35
_chemical_name_systematic
;
1-(benzoylmethyl)-4-[(2,4-dichlorobenzylidene)amino]-3-(2-thienylmethyl)-
4,5-dihydro-1<i>H</i>-1,2,4-triazol-5-one
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.9045(13)
_cell_length_b                   18.509(2)
_cell_length_c                   21.228(3)
_cell_measurement_reflns_used    1671
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.03
_cell_measurement_theta_min      1.92
_cell_volume                     4284.5(9)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.1030
_diffrn_reflns_av_sigmaI/netI    0.1644
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            20905
_diffrn_reflns_theta_full        28.03
_diffrn_reflns_theta_max         28.03
_diffrn_reflns_theta_min         1.92
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.428
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.252
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.836
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         5052
_refine_ls_number_restraints     148
_refine_ls_restrained_S_all      0.875
_refine_ls_R_factor_all          0.2328
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0469P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.1310
_reflns_number_gt                1671
_reflns_number_total             5052
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2175.cif
_cod_data_source_block           I
_cod_original_cell_volume        4284.4(9)
_cod_database_code               2213753
_cod_database_fobs_code          2213753