Information card for entry 1545948

Structure parameters

• Formula: C12 H14 O5
• Calculated formula: C12 H14 O5
• SMILES: OCC1OC(=O)c2c(C1)c(OC)c(OC)cc2
• Title of publication: CuI Mediated One-Pot Cycloacetalization/Ketalization of o-Carbonyl Allylbenzenes: Synthesis of Benzobicyclo[3.2.1]octane Core.
• Authors of publication: Chan, Chieh-Kai; Tsai, Yu-Lin; Chang, Meng-Yang
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 7
• Pages of publication: 1870 - 1873
• a: 14.5321 ± 0.0014 Å
• b: 4.2646 ± 0.0005 Å
• c: 17.6646 ± 0.0019 Å
• α: 90°
• β: 96.996 ± 0.005°
• γ: 90°
• Cell volume: 1086.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0681
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1589
• Weighted residual factors for all reflections included in the refinement: 0.1879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.163
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No