Information card for entry 4034009

Structure parameters

• Formula: C9 H10 O2
• Calculated formula: C9 H10 O2
• SMILES: O1[C@@H]2[C@@H]3CC[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: 6.2951 ± 0.0001 Å
• b: 10.3461 ± 0.0001 Å
• c: 10.9731 ± 0.0001 Å
• α: 90°
• β: 95.099 ± 0.001°
• γ: 90°
• Cell volume: 711.847 ± 0.015 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0413
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No