Information card for entry 4022742

Structure parameters

• Formula: C9 H15 O
• Calculated formula: C9 H15 O
• Title of publication: Construction of Bicyclic Ring Systems via a Transannular SmI~2~-Mediated Ketone-Olefin Cyclization Strategy
• Authors of publication: Gary A. Molander; Barbara Czakó; Michael Rheam
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 1755 - 1764
• a: 12.2331 ± 0.0007 Å
• b: 12.2331 ± 0.0007 Å
• c: 27.5112 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3565.4 ± 0.3 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 K
• Number of distinct elements: 3
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1168
• Weighted residual factors for all reflections included in the refinement: 0.1197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No