Information card for entry 2217703

Structure parameters

• Chemical name: 3,3-Dimethyl-1-[5-(1H-1,2,4-triazol-1-ylmethyl)-1,3,4-thiadiazol-2-\ ylsulfanyl]butan-2-one
• Formula: C11 H15 N5 O S2
• Calculated formula: C11 H15 N5 O S2
• SMILES: n1nc(sc1Cn1ncnc1)SCC(=O)C(C)(C)C
• Title of publication: 3,3-Dimethyl-1-[5-(1<i>H</i>-1,2,4-triazol-1-ylmethyl)-1,3,4-thiadiazol-2-ylsulfanyl]butan-2-one
• Authors of publication: Qing-Li Wei; Fu-Jin He; Fang Li; Sai Bi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: o412 - o412
• a: 8.9723 ± 0.0008 Å
• b: 10.1103 ± 0.0008 Å
• c: 10.1734 ± 0.0008 Å
• α: 60.728 ± 0.001°
• β: 80.34 ± 0.001°
• γ: 65.416 ± 0.001°
• Cell volume: 731.3 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.055
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.138
• Weighted residual factors for all reflections included in the refinement: 0.143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes