Crystal structure of (<i>E</i>)-3-[4-(benzylideneamino)-5-sulfanylidene-3-(<i>p</i>-tolyl)-4,5-dihydro-1<i>H</i>-1,2,4-triazol-1-yl]-3-(4-methoxyphenyl)-1-phenylpropan-1-one
Wang, Hewen; Acta Crystallographica Section E 71 (2015) o1080–o1081; doi:10.1107/S2056989015023804

data_2241496
_publ_section_title
;
 Crystal structure of
 (<i>E</i>)-3-[4-(benzylideneamino)-5-sulfanylidene-3-(<i>p</i>-tolyl)-4,5-dihydro-1<i>H</i>-1,2,4-triazol-1-yl]-3-(4-methoxyphenyl)-1-phenylpropan-1-one
;
_journal_coeditor_code           WM5250
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1080
_journal_page_last               o1081
_journal_paper_doi               10.1107/S2056989015023804
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C32 H28 N4 O2 S'
_chemical_formula_moiety         'C32 H28 N4 O2 S'
_chemical_formula_sum            'C32 H28 N4 O2 S'
_chemical_formula_weight         532.64
_chemical_name_systematic
(<i>E</i>)-3-[4-(Benzylideneamino)-5-sulfanylidene-3-(<i>p</i>-tolyl)-4,5-dihydro-1<i>H</i>-1,2,4-triazol-1-yl]-3-(4-methoxyphenyl)-1-phenylpropan-1-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                90.234(9)
_cell_angle_beta                 92.612(13)
_cell_angle_gamma                99.497(10)
_cell_formula_units_Z            2
_cell_length_a                   6.2343(6)
_cell_length_b                   14.6968(14)
_cell_length_c                   15.0540(17)
_cell_measurement_reflns_used    4230
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.4
_cell_volume                     1358.9(2)
_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
;
CrystalStructure (Rigaku/MSC, 2005)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 14.22
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0570
_diffrn_reflns_av_sigmaI/netI    0.0954
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11718
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.35
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.156
_exptl_absorpt_correction_T_max  0.9815
_exptl_absorpt_correction_T_min  0.9694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrystalClear</i>; Rigaku/MSC, 2005)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.248
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         4778
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0648
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0362P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1255
_reflns_number_gt                3450
_reflns_number_total             4778
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm5250sup1.cif
_cod_data_source_block           I
_cod_database_code               2241496
_cod_database_fobs_code          2241496