Information card for entry 2241496

Structure parameters

• Chemical name: (<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
• Formula: C32 H28 N4 O2 S
• Calculated formula: C32 H28 N4 O2 S
• SMILES: S=C1N(N=C(N1/N=C/c1ccccc1)c1ccc(cc1)C)C(CC(=O)c1ccccc1)c1ccc(OC)cc1
• Title of publication: 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
• Authors of publication: Wang, Hewen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 12
• Pages of publication: o1080 - o1081
• a: 6.2343 ± 0.0006 Å
• b: 14.6968 ± 0.0014 Å
• c: 15.054 ± 0.0017 Å
• α: 90.234 ± 0.009°
• β: 92.612 ± 0.013°
• γ: 99.497 ± 0.01°
• Cell volume: 1358.9 ± 0.2 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.097
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1255
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes