Information card for entry 2009065

Structure parameters

• Chemical name: 5-Methyl-3-(1-oxo-decyl)-1,3,4-thiadiazole-2(3H)-2-thione
• Formula: C13 H22 N2 O S2
• Calculated formula: C13 H22 N2 O S2
• SMILES: S1C(=S)N(N=C1C)C(=O)CCCCCCCCC
• Title of publication: 5-Methyl-3-nonanoyl-1,3,4-thiadiazole-2(3<i>H</i>)-thione and 3-decanoyl-5-methyl-1,3,4-thiadiazole-2(3<i>H</i>)-thione
• Authors of publication: Low, John Nicolson; Cook, Andrew; Imrie, Corrie T.; Wardell, James L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 10
• Pages of publication: IUC9900123
• a: 8.0494 ± 0.0007 Å
• b: 9.2472 ± 0.0004 Å
• c: 20.1232 ± 0.0016 Å
• α: 90°
• β: 94.709 ± 0.003°
• γ: 90°
• Cell volume: 1492.8 ± 0.19 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1175
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for all reflections included in the refinement: 0.1058
• 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