Information card for entry 2201605

Structure parameters

• Common name: peruvin
• Chemical name: (3aR,4aS,7aR,8S,9aR)-decahydro-7a-hydroxy-4a,8-dimethyl- methylene-azuleno[6,5-b]furan-2,5-dione
• Formula: C15 H20 O4
• Calculated formula: C15 H20 O4
• SMILES: O=C1CC[C@]2(O)[C@@]1(C[C@H]1[C@H](OC(=O)C1=C)C[C@@H]2C)C
• Title of publication: The pseudoguaianolide peruvin
• Authors of publication: Fronczek, Frank R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 8
• Pages of publication: o871 - o873
• a: 7.0647 ± 0.0008 Å
• b: 12.0073 ± 0.0013 Å
• c: 8.1788 ± 0.0011 Å
• α: 90°
• β: 103.247 ± 0.008°
• γ: 90°
• Cell volume: 675.33 ± 0.14 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.037
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes