Information card for entry 2217839

Structure parameters

• Common name: (S)-6-methyl-ε-caprolactone
• Chemical name: (S)-3-methyl-2-oxepanone
• Formula: C7 H12 O2
• Calculated formula: C7 H12 O2
• SMILES: O=C1O[C@H](CCCC1)C
• Title of publication: (<i>S</i>)-6-Methyl-ε-caprolactone
• Authors of publication: Siegler, Maxime A.; Kooijman, Huub; Spek, Anthony L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 3
• Pages of publication: o607
• a: 6.757 ± 0.002 Å
• b: 7.577 ± 0.002 Å
• c: 7.586 ± 0.002 Å
• α: 90°
• β: 110.949 ± 0.013°
• γ: 90°
• Cell volume: 362.71 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.028
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.071
• Weighted residual factors for all reflections included in the refinement: 0.072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes