Information card for entry 4027846

Structure parameters

• Formula: C20 H22 O2
• Calculated formula: C20 H22 O2
• SMILES: CC1(C)[C@@H]2[C@H](CC[C@H]1C2)OC(=O)c1cc2c(cc1)cccc2
• 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: 18.527 ± 0.0003 Å
• b: 7.489 ± 0.0001 Å
• c: 11.4673 ± 0.0002 Å
• α: 90°
• β: 96.453 ± 0.002°
• γ: 90°
• Cell volume: 1580.99 ± 0.04 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0364
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0974
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No