Information card for entry 4025350

Structure parameters

• Formula: C18 H22 N2 O6
• Calculated formula: C18 H22 N2 O6
• SMILES: O=C(O[C@H]1[C@H](C(C)C)CC[C@H](C1=C)C)c1cc(N(=O)=O)cc(c1)N(=O)=O
• Title of publication: Stereocontrolled Syntheses of (-)-Cubebol and (-)-10-Epicubebol Involving Intramolecular Cyclopropanation of α-Lithiated Epoxides
• Authors of publication: David M. Hodgson; Saifullah Salik; David J. Fox
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 2157 - 2168
• a: 5.6584 ± 0.0001 Å
• b: 10.1501 ± 0.0002 Å
• c: 15.8737 ± 0.0004 Å
• α: 90°
• β: 94.9963 ± 0.0009°
• γ: 90°
• Cell volume: 908.22 ± 0.03 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0455
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for all reflections: 0.0829
• Weighted residual factors for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.0829
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9301
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No