Information card for entry 7160853

Structure parameters

• Chemical name: 2-phenyl-1,2,3,7,8,8a-hexahydro-4H-3a,7-epoxyazulen-4-one
• Formula: C16 H16 O2
• Calculated formula: C16 H16 O2
• 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: 10.2958 ± 0.0011 Å
• b: 10.1721 ± 0.001 Å
• c: 12.0183 ± 0.0016 Å
• α: 90°
• β: 97.742 ± 0.009°
• γ: 90°
• Cell volume: 1247.2 ± 0.2 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: 0.0808
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1518
• Weighted residual factors for all reflections included in the refinement: 0.1657
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No