Information card for entry 4102954

Structure parameters

• Formula: C20 H22 Br N O
• Calculated formula: C20 H22 Br N O
• Title of publication: Catalytic Asymmetric Claisen Rearrangement of Unactivated Allyl Vinyl Ethers
• Authors of publication: Maryll E. Geherty; Robert D. Dura; Scott G. Nelson
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 11875 - 11877
• a: 5.0268 ± 0.0012 Å
• b: 15.831 ± 0.004 Å
• c: 22.862 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1819.3 ± 0.8 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.114
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1292
• Weighted residual factors for all reflections included in the refinement: 0.1474
• Goodness-of-fit parameter for all reflections included in the refinement: 0.922
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No