Information card for entry 7106616

Structure parameters

• Common name: Phenyl-Mirror
• Chemical name: Phenyl-Mirror
• Formula: C16 H16 O5
• Calculated formula: C16 H16 O5
• SMILES: c1ccccc1[C@@H]1CC(=O)C[C@H]2O[C@@]1(C(=O)C2)C(=O)OC
• Title of publication: Control of Selectivity in the Generation and Reactions of Oxonium Ylides
• Authors of publication: Deana M. Jaber; Ryan N. Burgin; Matthew Hepler; Peter Zavalij; Zavalij, Peter; Michael P. Doyle
• Journal of publication: Chem. Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 7623
• a: 8.452 ± 0.0009 Å
• b: 9.9029 ± 0.0011 Å
• c: 16.5155 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1382.3 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• 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: 0.0287
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0669
• Weighted residual factors for all reflections included in the refinement: 0.0671
• 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