Information card for entry 7152909

Structure parameters

• Formula: C11 H12 O3
• Calculated formula: C11 H12 O3
• SMILES: OCC12C3C4C5(C3C2C5C14)C(=O)OC
• Title of publication: Hyperconjugation involving strained carbon-carbon bonds. Application of the variable oxygen probe to ester and ether derivatives of cubylmethanol.
• Authors of publication: Harris, Benjamin; Savage, G. Paul; White, Jonathan M.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 19
• Pages of publication: 3151 - 3158
• a: 8.6179 ± 0.0003 Å
• b: 7.0392 ± 0.0003 Å
• c: 30.2576 ± 0.001 Å
• α: 90°
• β: 91.859 ± 0.003°
• γ: 90°
• Cell volume: 1834.55 ± 0.12 ų
• Cell temperature: 130 ± 0.2 K
• Ambient diffraction temperature: 130 ± 0.2 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: 0.0523
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1315
• Weighted residual factors for all reflections included in the refinement: 0.1491
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No