Information card for entry 7160852

Structure parameters

• Chemical name: (3S*,4aS*,8R*,9aR*)-3-methyl-1,3,4,8,9,9a-hexahydro-5H-4a,8-epoxycyclohepta[c]pyran-5-one
• Formula: C11 H14 O3
• Calculated formula: C11 H14 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: 8.8005 ± 0.001 Å
• b: 16.8892 ± 0.0019 Å
• c: 6.6655 ± 0.0008 Å
• α: 90°
• β: 108.072 ± 0.005°
• γ: 90°
• Cell volume: 941.84 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0419
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0907
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No