Information card for entry 4111341

Structure parameters

• Formula: C13 H22 O3
• Calculated formula: C13 H22 O3
• SMILES: C1([C@@H](CC[C@@]2(CC(=O)CC[C@H]2O1)C)O)(C)C
• Title of publication: Total Syntheses of Durgamone, Nakorone, and Abudinol B via Biomimetic Oxa- and Carbacyclizations
• Authors of publication: Rongbiao Tong; Jason C. Valentine; Frank E. McDonald; Rui Cao; Xikui Fang; Kenneth I. Hardcastle
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 1050 - 1051
• a: 9.1824 ± 0.0004 Å
• b: 10.6533 ± 0.0005 Å
• c: 13.0707 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1278.61 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0503
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.1045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα\
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No