Information card for entry 1507566

Structure parameters

• Common name: styryl-[2,3]
• Chemical name: styryl-[2,3]
• Formula: C18 H18 O5
• Calculated formula: C18 H18 O5
• SMILES: c1ccccc1[C@@H]1C=CCC(=O)C[C@@H]2O[C@]1(C(=O)C2)C(=O)OC.c1ccccc1[C@H]1C=CCC(=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: 6.408 ± 0.0005 Å
• b: 32.53 ± 0.003 Å
• c: 7.8956 ± 0.0006 Å
• α: 90°
• β: 113.842 ± 0.0012°
• γ: 90°
• Cell volume: 1505.4 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0408
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0733
• Weighted residual factors for all reflections included in the refinement: 0.0744
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No