Information card for entry 7114979

Structure parameters

• Formula: C16 H18 O5
• Calculated formula: C16 H18 O5
• SMILES: O1[C@H](O[C@@H]2[C@H](O[C@@H]3[C@@H](OC(=O)[C@@H]3C)C2)C1)c1ccccc1
• Title of publication: Intramolecular addition of acyl radicals to α-substituted vinylogous carbonates: demonstrating the effect of ring size on acyclic stereocontrolElectronic supplementary information (ESI) available: spectral data (IR, 1H and 13C NMR) and high resolution MS for 1/2a-c, 7‒10. See http://www.rsc.org/suppdata/cc/b1/b106766b/
• Authors of publication: Evans, P. Andrew; Raina, Sushil; Ahsan, Khalid
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 23
• Pages of publication: 2504
• a: 8.4891 ± 0.0002 Å
• b: 17.538 ± 0.0003 Å
• c: 14.1931 ± 0.0002 Å
• α: 90°
• β: 93.9331 ± 0.0007°
• γ: 90°
• Cell volume: 2108.12 ± 0.07 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 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: 0.0581
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for all reflections: 0.1292
• Weighted residual factors for significantly intense reflections: 0.1093
• Goodness-of-fit parameter for all reflections: 0.904
• Goodness-of-fit parameter for significantly intense reflections: 0.939
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No