Information card for entry 1520959

Structure parameters

• Formula: C25 H40 O2
• Calculated formula: C25 H40 O2
• SMILES: C1CC(=O)C([C@@H]2CC[C@]3([C@H]([C@@]12C)CC[C@@]1([C@@H]3CC=C([C@H]1CO)C)C)C)(C)C
• Title of publication: Biosynthetic insights provided by unusual sesterterpenes from the medicinal herb Aletris farinosa
• Authors of publication: Challinor, Victoria L.; Johnston, Ryne C.; Bernhardt, Paul V.; Lehmann, Reginald P.; Krenske, Elizabeth H.; De Voss, James J.
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 10
• Pages of publication: 5740
• a: 14.07 ± 0.0005 Å
• b: 10.406 ± 0.0003 Å
• c: 14.8885 ± 0.0004 Å
• α: 90°
• β: 103.249 ± 0.003°
• γ: 90°
• Cell volume: 2121.84 ± 0.12 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 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: 0.0469
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.125
• Weighted residual factors for all reflections included in the refinement: 0.1279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No