Information card for entry 2241033

Structure parameters

• Chemical name: 2-Methylsulfanyl-1-(thiomorpholin-4-yl)ethanone
• Formula: C7 H13 N O S2
• Calculated formula: C7 H13 N O S2
• SMILES: S1CCN(CC1)C(=O)CSC
• Title of publication: Crystal structure of 2-methylsulfanyl-1-(thiomorpholin-4-yl)ethanone
• Authors of publication: Kang, Gihaeng; Kim, Jineun; Kwon, Eunjin; Kim, Tae Ho
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 9
• Pages of publication: o679
• a: 15.0461 ± 0.0015 Å
• b: 6.1525 ± 0.0006 Å
• c: 10.4751 ± 0.001 Å
• α: 90°
• β: 107.581 ± 0.006°
• γ: 90°
• Cell volume: 924.4 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0349
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0749
• Weighted residual factors for all reflections included in the refinement: 0.0784
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes