Information card for entry 4027842

Structure parameters

• Formula: C16 H18 N2 O6
• Calculated formula: C16 H18 N2 O6
• SMILES: [C@@H]1([C@H]2C([C@H](C2)CC1)(C)C)OC(=O)c1cc(cc(c1)N(=O)=O)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: 9.7057 ± 0.0008 Å
• b: 11.5435 ± 0.0009 Å
• c: 29.504 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3305.6 ± 0.4 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: 0.0903
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.0639
• Weighted residual factors for all reflections included in the refinement: 0.0731
• Goodness-of-fit parameter for all reflections included in the refinement: 0.699
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No