Information card for entry 4106530

Structure parameters

• Formula: C25 H28 O3
• Calculated formula: C25 H28 O3
• SMILES: c1ccccc1[C@@H]1CC=C(CC1)[C@@H]([C@@H](/C=C/C(=O)OC)c1ccccc1)OC
• 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: 8.4696 ± 0.0001 Å
• b: 8.2702 ± 0.0002 Å
• c: 15.7541 ± 0.0003 Å
• α: 90°
• β: 103.045 ± 0.001°
• γ: 90°
• Cell volume: 1075.02 ± 0.04 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: 0.0343
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.0855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No