Information card for entry 4122630

Structure parameters

• Formula: C15 H22 O3
• Calculated formula: C15 H22 O3
• SMILES: O=C1CCC([C@H]2OC(=O)C(=C2)CCC[C@H]1C)(C)C
• Title of publication: Collective synthesis of humulanolides using a metathesis cascade reaction.
• Authors of publication: Han, Jing-Chun; Li, Fuzhuo; Li, Chuang-Chuang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 39
• Pages of publication: 13610 - 13613
• a: 5.9752 ± 0.0002 Å
• b: 13.963 ± 0.0004 Å
• c: 17.2188 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1436.59 ± 0.12 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0689
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1376
• Weighted residual factors for all reflections included in the refinement: 0.1605
• Goodness-of-fit parameter for all reflections included in the refinement: 1.179
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No