Information card for entry 7160851

Structure parameters

• Chemical name: (3R,4aS,8R,9aR)-3-phenyl-1,3,4,8,9,9a-hexahydro-5H-4a,8-epoxycyclohepta[c]pyran-5-one
• Formula: C16 H16 O3
• Calculated formula: C16 H16 O3
• Title of publication: Diastereoselective intramolecular oxidopyrylium-alkene [5 + 2]-cycloaddition of substrates with a β-chiral center on alkene tethers: synthesis of 8-oxabicyclo-[3.2.1]-octenone heterocycles.
• Authors of publication: Ghosh, Arun K.; Hopkins, Denver
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2025
• a: 13.5957 ± 0.0004 Å
• b: 5.5652 ± 0.0002 Å
• c: 17.3345 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1311.58 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0438
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0875
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No