1-Benzoylmethyl-3-(2-thienylmethyl)-4-(2-thienylmethyleneamino)-1<i>H</i>-1,2,4-triazol-5(4<i>H</i>)-one
Tanak, Hasan; Yavuz, Metin; Lagap, Zeliha; Büyükgüngör, Orhan; Acta Crystallographica Section E 66 (2010) o301–; doi:10.1107/S160053681000005X

data_2224937
_publ_section_title
1-Benzoylmethyl-3-(2-thienylmethyl)-4-(2-thienylmethyleneamino)-1<i>H</i>-1,2,4-triazol-5(4<i>H</i>)-one
_journal_coeditor_code           DN2520
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o301
_journal_paper_doi               10.1107/S160053681000005X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C20 H16 N4 O2 S2'
_chemical_formula_moiety         'C20 H16 N4 O2 S2'
_chemical_formula_sum            'C20 H16 N4 O2 S2'
_chemical_formula_weight         408.49
_chemical_name_systematic
;
1-Benzoylmethyl-3-(2-thienylmethyl)-4-(2-thienylmethyleneamino)-
1<i>H</i>-1,2,4-triazol-5(4<i>H</i>)-one
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.430(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.287(3)
_cell_length_b                   5.5347(4)
_cell_length_c                   28.281(2)
_cell_measurement_reflns_used    5214
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.60
_cell_measurement_theta_min      1.47
_cell_volume                     3865.3(6)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       'rotation method'
_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  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            20676
_diffrn_reflns_theta_full        26.21
_diffrn_reflns_theta_max         26.21
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.300
_exptl_absorpt_correction_T_max  0.9133
_exptl_absorpt_correction_T_min  0.7764
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.370
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.307
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3865
_refine_ls_number_restraints     104
_refine_ls_restrained_S_all      1.250
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0487
_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^)+(0.0757P)^2^+0.8966P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1307
_refine_ls_wR_factor_ref         0.1408
_reflns_number_gt                2676
_reflns_number_total             3865
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2520.cif
_cod_data_source_block           I
_cod_original_cell_volume        3865.2(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2224937
_cod_database_fobs_code          2224937