Information card for entry 1545949

Structure parameters

• Formula: C15 H20 O5
• Calculated formula: C15 H20 O5
• SMILES: OCC1OC(=O)c2c(C1)c(OCCCC)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: 36.172 ± 0.006 Å
• b: 4.3144 ± 0.0006 Å
• c: 21.587 ± 0.003 Å
• α: 90°
• β: 125.607 ± 0.003°
• γ: 90°
• Cell volume: 2739 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0559
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No