Information card for entry 4023637

Structure parameters

• Formula: C18 H31 N O2
• Calculated formula: C18 H31 N O2
• SMILES: [C@]1(CC[C@@H]([C@@H]1CCC#N)C(C)C)(C[C@H]1COC(C)(C)O1)C
• Title of publication: A Synthetic Approach to the Fusicoccane A-B Ring Fragment Based on a Pauson-Khand Cycloaddition/Norrish Type 1 Fragmentation
• Authors of publication: Gregory R. Dake; Erik E. Fenster; Brian O. Patrick
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 6711 - 6715
• a: 11.1125 ± 0.0012 Å
• b: 5.819 ± 0.0005 Å
• c: 13.5233 ± 0.0014 Å
• α: 90°
• β: 96.002 ± 0.006°
• γ: 90°
• Cell volume: 869.67 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0544
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1087
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No