Information card for entry 4027847

Structure parameters

• Formula: C16 H19 N O4
• Calculated formula: C16 H19 N O4
• SMILES: [C@H]1([C@@H]2C[C@H](CC1)C2(C)C)OC(=O)c1cc(ccc1)N(=O)=O
• 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: 7.2654 ± 0.0006 Å
• b: 8.3363 ± 0.0007 Å
• c: 12.6898 ± 0.0011 Å
• α: 90°
• β: 105.698 ± 0.001°
• γ: 90°
• Cell volume: 739.91 ± 0.11 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0304
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0764
• Weighted residual factors for all reflections included in the refinement: 0.0768
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No