Information card for entry 1503020

Structure parameters

• Common name: (1'R,2'S,3a'R,4'S,7a'S)-1'-hydroxy-3a',4'-dimethyl-4-methylenedecahydro-2H-spiro[furan-3,2'-inden]-2-one
• Formula: C15 H22 O3
• Calculated formula: C15 H22 O3
• SMILES: O[C@@H]1[C@@H]2[C@]([C@@H](C)CCC2)(C)C[C@]21C(=O)OCC2=C
• Title of publication: Catalytic enantioselective total syntheses of bakkenolides I, J, and S: application of a carbene-catalyzed desymmetrization.
• Authors of publication: Phillips, Eric M.; Roberts, John M.; Scheidt, Karl A.
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 12
• Pages of publication: 2830 - 2833
• a: 7.3374 ± 0.0001 Å
• b: 7.4795 ± 0.0001 Å
• c: 25.3435 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1390.85 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0412
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No