Information card for entry 4022771

Structure parameters

• Common name: 11-Methyl-8-spiroepoxy-tricyclo[5.2.2.01,5]undec-3,10-dien-9-one
• Formula: C26 H27 O4
• Calculated formula: C26 H27 O4
• SMILES: O1C[C@@]21[C@@H]1C[C@H]3C=CC[C@@]3(C2=O)C=C1C.O1C[C@]21[C@H]1C[C@@H]3C=CC[C@]3(C2=O)C=C1C
• Title of publication: Cycloaddition of Cyclohexa-2,4-dienones, Ring-Closing Metathesis, and Photochemical Reactions: A Common Stereoselective Approach to Duprezianane, Polyquinane and Sterpurane Frameworks
• Authors of publication: Vishwakarma Singh; G. D. Praveena; Kapil Karki; Shaikh M. Mobin
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 2058 - 2067
• a: 8.425 ± 0.0006 Å
• b: 12.571 ± 0.001 Å
• c: 20.335 ± 0.0019 Å
• α: 90°
• β: 91.167 ± 0.007°
• γ: 90°
• Cell volume: 2153.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.3346
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.15
• Goodness-of-fit parameter for all reflections included in the refinement: 0.911
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No