Information card for entry 7203950

Structure parameters

• Formula: C15 H26 O3
• Calculated formula: C15 H26 O3
• SMILES: O[C@H]1CC[C@]2([C@H]([C@]1(O)C)C[C@@H](C(=O)C2)C(C)C)C.O[C@@H]1CC[C@@]2([C@@H]([C@@]1(O)C)C[C@H](C(=O)C2)C(C)C)C
• Title of publication: Asymmetric synthesis of 3β-angeloyloxy-4β-hydroxyeudesman-8-one, purported sesquiterpene from Pluchea quitoc †
• Authors of publication: Muri, Estela; Kanazawa, Alice; Barreiro, Eliezer; Greene, Andrew E.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2000
• Journal issue: 5
• Pages of publication: 731
• a: 10.453 ± 0.004 Å
• b: 23.017 ± 0.009 Å
• c: 12.223 ± 0.003 Å
• α: 90°
• β: 102.83 ± 0.03°
• γ: 90°
• Cell volume: 2867.4 ± 1.8 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0627
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for all reflections: 0.0595
• Weighted residual factors for all reflections included in the refinement: 0.0595
• Goodness-of-fit parameter for all reflections: 2.663
• Goodness-of-fit parameter for all reflections included in the refinement: 2.663
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No