Information card for entry 4027843

Structure parameters

• Formula: C16 H18 N2 O6
• Calculated formula: C16 H18 N2 O6
• SMILES: [C@@H]1([C@@H]2C[C@H](CC1)C2(C)C)OC(=O)c1cc(c(cc1)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: 7.0798 ± 0.0002 Å
• b: 32.916 ± 0.0006 Å
• c: 7.4809 ± 0.0002 Å
• α: 90°
• β: 113.621 ± 0.003°
• γ: 90°
• Cell volume: 1597.28 ± 0.08 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.0379
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No