Information card for entry 2206936

Structure parameters

• Chemical name: 2-(5-((1H-1,2,4-triazol-1-yl)methyl)-1,3,4-oxadiazol-2-ylthio)-1 -(2,4-dichlorophenyl)ethanone
• Formula: C13 H9 Cl2 N5 O2 S
• Calculated formula: C13 H9 Cl2 N5 O2 S
• SMILES: S(CC(=O)c1c(Cl)cc(Cl)cc1)c1oc(nn1)Cn1ncnc1
• Title of publication: 2-{5-[(1<i>H</i>-1,2,4-Triazol-1-yl)methyl]-1,3,4-oxadiazol-2-ylthio}-1-(2,4-dichlorophenyl)ethanone
• Authors of publication: Xu, Liang-Zhong; Yu, Guan-Ping; Yin, Shu-Mei; Zhou, Kai; Yang, Shuang-Hua
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: o3375 - o3376
• a: 7.313 ± 0.0013 Å
• b: 25.231 ± 0.004 Å
• c: 8.4269 ± 0.0015 Å
• α: 90°
• β: 97.217 ± 0.003°
• γ: 90°
• Cell volume: 1542.6 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0705
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0845
• Weighted residual factors for all reflections included in the refinement: 0.0968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes