Information card for entry 1558319

Structure parameters

• Formula: C15 H22 O3
• Calculated formula: C15 H22 O3
• SMILES: O=C1O[C@](C)([C@@H]2[C@@H](/C=C/C(=O)C)C(C)(C2)C)CC1
• Title of publication: A Concise Bioinspired Semisynthesis of Rumphellaones A-C and Their C-8 Epimers from β-Caryophyllene.
• Authors of publication: Stakanovs, Georgijs; Mishnev, Anatoly; Rasina, Dace; Jirgensons, Aigars
• Journal of publication: Journal of natural products
• Year of publication: 2020
• Journal volume: 83
• Journal issue: 6
• Pages of publication: 2004 - 2009
• a: 5.8085 ± 0.0003 Å
• b: 7.3835 ± 0.0004 Å
• c: 33.4086 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1432.8 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0312
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No