3-{4-[(4-Methoxybenzylidene)amino]-3-phenyl-5-sulfanylidene-4,5-dihydro-1<i>H</i>-1,2,4-triazol-1-yl}-1,3-diphenylpropan-1-one
Wang, Wei; Liu, Qing-lei; Gao, Yan; Jia, Xiao-yu; Zhang, Jing-jing; Acta Crystallographica Section E 67 (2011) o2534–; doi:10.1107/S160053681103488X

data_2231399
_publ_section_title
;
 3-{4-[(4-Methoxybenzylidene)amino]-3-phenyl-5-sulfanylidene-4,5-dihydro-1<i>H</i>-1,2,4-triazol-1-yl}-1,3-diphenylpropan-1-one
;
_journal_coeditor_code           BH2374
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2534
_journal_paper_doi               10.1107/S160053681103488X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C31 H26 N4 O2 S'
_chemical_formula_moiety         'C31 H26 N4 O2 S'
_chemical_formula_sum            'C31 H26 N4 O2 S'
_chemical_formula_weight         518.62
_chemical_name_systematic
;
3-{4-[(4-Methoxybenzylidene)amino]-3-phenyl-5-sulfanylidene-4,5-dihydro-
1<i>H</i>-1,2,4-triazol-1-yl}-1,3-diphenylpropan-1-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                 92.007(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.0131(12)
_cell_length_b                   13.940(2)
_cell_length_c                   31.490(4)
_cell_measurement_reflns_used    6676
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      1.5
_cell_volume                     2638.0(7)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Saturn CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_sigmaI/netI    0.0573
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            16481
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.29
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.159
_exptl_absorpt_correction_T_max  0.9843
_exptl_absorpt_correction_T_min  0.9689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.257
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     344
_refine_ls_number_reflns         4616
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0669
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0562P)^2^+1.9562P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1489
_refine_ls_wR_factor_ref         0.1569
_reflns_number_gt                3734
_reflns_number_total             4616
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2374.cif
_cod_data_source_block           I
_cod_original_cell_volume        2638.1(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2231399
_cod_database_fobs_code          2231399