Information card for entry 4027840

Structure parameters

• Formula: C9 H16 O
• Calculated formula: C9 H16 O
• SMILES: O[C@H]1[C@H]2C(C)(C)[C@H](C2)CC1
• Title of publication: Hyperconjugation Involving Strained Carbon-Carbon Bonds. Structural Analysis of Ester and Ether Derivatives and One-Bond 13C-13C Coupling Constants of α- and β-Nopinol
• Authors of publication: Shinn Dee Yeoh; Colin E. Skene; Jonathan M. White
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 311 - 319
• a: 10.515 ± 0.002 Å
• b: 10.515 ± 0.002 Å
• c: 6.565 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 628.6 ± 0.3 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 3
• Space group number: 144
• Hermann-Mauguin space group symbol: P 31
• Hall space group symbol: P 31
• Residual factor for all reflections: 0.0598
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0701
• Weighted residual factors for all reflections included in the refinement: 0.0781
• Goodness-of-fit parameter for all reflections included in the refinement: 0.885
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No