Information card for entry 2005533

Structure parameters

• Formula: C10 H16 O3
• Calculated formula: C10 H16 O3
• SMILES: CC(=O)CC[C@H]1CC(=O)OC1(C)C
• Title of publication: (<i>S</i>)-(+)-Homoterpenyl Methyl Ketone
• Authors of publication: Majzner, W. R.; Wieczorek, M. W.; Błaszczyk, J.; Kula, J.; Sikora, M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 10
• Pages of publication: 2629 - 2631
• a: 6.124 ± 0.002 Å
• b: 8.407 ± 0.003 Å
• c: 10.277 ± 0.003 Å
• α: 90°
• β: 90 ± 0.03°
• γ: 90°
• Cell volume: 529.1 ± 0.3 ų
• Cell temperature: 291 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 significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0487
• Goodness-of-fit parameter for significantly intense reflections: 1.3698
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes