Information card for entry 1507565

Structure parameters

• Common name: styryl[1,2] major product
• Chemical name: styryl[1,2] major product
• Formula: C18 H18 O5
• Calculated formula: C18 H18 O5
• SMILES: c1ccccc1/C=C/[C@H]1CC(=O)C[C@H]2O[C@@]1(C(=O)C2)C(=O)OC.c1ccccc1/C=C/[C@@H]1CC(=O)C[C@@H]2O[C@]1(C(=O)C2)C(=O)OC
• Title of publication: Competitive [2,3]- and [1,2]-oxonium ylide rearrangements. Concerted or stepwise?
• Authors of publication: Jaber, Deana M.; Burgin, Ryan N.; Helper, Matthew; Zavalij, Peter Y.; Doyle, Michael P.
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 7
• Pages of publication: 1676 - 1679
• a: 13.8355 ± 0.0015 Å
• b: 10.4469 ± 0.0011 Å
• c: 10.3765 ± 0.0011 Å
• α: 90°
• β: 95.847 ± 0.002°
• γ: 90°
• Cell volume: 1492 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0413
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0739
• Weighted residual factors for all reflections included in the refinement: 0.0754
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No