Information card for entry 4027841

Structure parameters

• Formula: C15 H19 N O3
• Calculated formula: C15 H19 N O3
• SMILES: O([C@@H]1CC[C@@H]2C(C)([C@H]1C2)C)c1ccc(N(=O)=O)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: 10.2043 ± 0.0006 Å
• b: 11.1772 ± 0.0007 Å
• c: 12.159 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1386.8 ± 0.15 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0391
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No