Information card for entry 4034008

Structure parameters

• Chemical name: (1R,2R,5S,6S)-11-oxatricyclo[4.3.1.12,5]undec-3-en-10-one
• Formula: C10 H12 O2
• Calculated formula: C10 H12 O2
• SMILES: O1[C@@H]2[C@@H]3CCC[C@H]([C@H]1C=C2)C3=O
• Title of publication: Electronic Donation or Steric Contraction: A Spectroscopic and Structural Analysis of Medium-Sized Constrained Rings for Potential Long-Range Hyperconjugation.
• Authors of publication: Lee, Robert; Bashrum, Bryan; Cagle, Ethan C.; Walters, Jillian; Massey, Jake; Zanghi, Monica; Birchfield, Carolyn; French, David; Joy, Jessica; Dos Passos Gomes, Gabriel; Wiget, Paul A.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 16
• Pages of publication: 9897 - 9906
• a: 9.0498 ± 0.0001 Å
• b: 6.4259 ± 0.0001 Å
• c: 14.3599 ± 0.0002 Å
• α: 90°
• β: 100.944 ± 0.001°
• γ: 90°
• Cell volume: 819.89 ± 0.02 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 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: 0.0427
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0637
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No