Information card for entry 4117177

Structure parameters

• Formula: C22 H29 N O4
• Calculated formula: C22 H29 N O4
• SMILES: O([C@@]12[C@H]3CC[C@]1(CC([C@@H]2CC[C@H]3C)(C)C)C)C(=O)c1ccc(N(=O)=O)cc1
• Title of publication: Stereochemistry and Reactions of Presilphiperfolanol: A Branch Point Marker in Triquinane Sesquiterpene Biogenesis
• Authors of publication: Robert M. Coates; Zhanqi Ho; Michael Klobus; Scott R. Wilson
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1996
• Journal volume: 118
• Pages of publication: 9249 - 9254
• a: 8.211 ± 0.002 Å
• b: 8.211 ± 0.002 Å
• c: 58.657 ± 0.013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3954.7 ± 1.6 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 4
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.2111
• Residual factor for significantly intense reflections: 0.1243
• Weighted residual factors for all reflections: 0.4414
• Weighted residual factors for significantly intense reflections: 0.3297
• Goodness-of-fit parameter for all reflections: 1.101
• Goodness-of-fit parameter for significantly intense reflections: 1.198
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No