Information card for entry 2221352

Structure parameters

• Chemical name: <i>N</i>-[(<i>E</i>)-2-Chlorobenzylidene]-3-(4-methylbenzylsulfanyl)- 5-(3,4,5-trimethoxyphenyl)-4<i>H</i>-1,2,4-triazol-4-amine
• Formula: C26 H25 Cl N4 O3 S
• Calculated formula: C26 H25 Cl N4 O3 S
• SMILES: Clc1c(/C=N/n2c(SCc3ccc(C)cc3)nnc2c2cc(OC)c(OC)c(OC)c2)cccc1
• Title of publication: <i>N</i>-[(<i>E</i>)-2-Chlorobenzylidene]-3-(4-methylbenzylsulfanyl)-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: 4
• Pages of publication: o869
• a: 11.283 ± 0.004 Å
• b: 7.414 ± 0.002 Å
• c: 31.087 ± 0.01 Å
• α: 90°
• β: 100.961 ± 0.014°
• γ: 90°
• Cell volume: 2553.1 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0605
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1315
• Weighted residual factors for all reflections included in the refinement: 0.1405
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes