2-Benzoylmethyl-4-[(2-benzylideneethylidene)amino]-5-(2-thienylmethyl)-2<i>H</i>-1,2,4-triazol-3(4<i>H</i>)-one
Ustabaş, Reşat; Ünver, Yasemin; Suleymanoğlu, Nevin; Çoruh, Ufuk; Sancak, Kemal; Acta Crystallographica Section E 65 (2009) o1006–o1007; doi:10.1107/S1600536809012719

data_2221714
_publ_section_title
2-Benzoylmethyl-4-[(2-benzylideneethylidene)amino]-5-(2-thienylmethyl)-2<i>H</i>-1,2,4-triazol-3(4<i>H</i>)-one
_journal_coeditor_code           HK2655
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1006
_journal_page_last               o1007
_journal_paper_doi               10.1107/S1600536809012719
_journal_volume                  65
_journal_year                    2009
_chemical_formula_moiety         'C24 H20 N4 O2 S'
_chemical_formula_sum            'C24 H20 N4 O2 S'
_chemical_formula_weight         428.50
_chemical_name_systematic
;
2-Benzoylmethyl-4-[(2-benzylideneethylidene)amino]-5-(2-thienylmethyl)-\
2<i>H</i>-1,2,4-triazol-3(4<i>H</i>)-one
;
_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                 96.3950(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.4972(3)
_cell_length_b                   14.7609(3)
_cell_length_c                   8.27240(10)
_cell_measurement_reflns_used    2561
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      68.16
_cell_measurement_theta_min      2.54
_cell_volume                     2123.25(6)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker CCD 6000 area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            10706
_diffrn_reflns_theta_full        68.16
_diffrn_reflns_theta_max         68.16
_diffrn_reflns_theta_min         2.54
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.590
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         3697
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0524
_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^)+(0.1091P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1598
_refine_ls_wR_factor_ref         0.1754
_reflns_number_gt                2561
_reflns_number_total             3697
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2655.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c  '
_cod_database_code               2221714
_cod_database_fobs_code          2221714