Information card for entry 2221232

Structure parameters

• Chemical name: (<i>E</i>)-3-Allylsulfanyl-<i>N</i>-(4-methoxybenzylidene)-5-(3,4,5- trimethoxyphenyl)-4<i>H</i>-1,2,4-triazol-4-amine
• Formula: C22 H24 N4 O4 S
• Calculated formula: C22 H24 N4 O4 S
• SMILES: S(c1n(/N=C/c2ccc(OC)cc2)c(nn1)c1cc(OC)c(OC)c(OC)c1)CC=C
• Title of publication: (<i>E</i>)-3-Allylsulfanyl-<i>N</i>-(4-methoxybenzylidene)-5-(3,4,5-trimethoxyphenyl)-4<i>H</i>-1,2,4-triazol-4-amine
• Authors of publication: Li, Qian-Zhu; Song, Bao-An; Yang, Song; Zheng, Yu-Guo; Guo, Qing-Qing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 3
• Pages of publication: o469
• a: 7.9414 ± 0.0012 Å
• b: 15.043 ± 0.002 Å
• c: 19.047 ± 0.003 Å
• α: 90°
• β: 100.385 ± 0.006°
• γ: 90°
• Cell volume: 2238.1 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes