Information card for entry 4106531

Structure parameters

• Formula: C20 H26 O3
• Calculated formula: C20 H26 O3
• SMILES: C1C[C@@H](CC=C1[C@@H]([C@@H](/C=C/C(=O)OC)c1ccccc1)OC)C
• Title of publication: Combined C-H Functionalization/Cope Rearrangement with Vinyl Ethers as a Surrogate for the Vinylogous Mukaiyama Aldol Reaction
• Authors of publication: Yajing Lian; Huw M. L. Davies
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 11940 - 11943
• a: 8.8153 ± 0.0007 Å
• b: 9.6717 ± 0.0008 Å
• c: 10.6323 ± 0.0009 Å
• α: 90°
• β: 99.8 ± 0.005°
• γ: 90°
• Cell volume: 893.27 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0307
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0735
• Weighted residual factors for all reflections included in the refinement: 0.0742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No