Information card for entry 1546601

Structure parameters

• Formula: C19 H20 O4
• Calculated formula: C19 H20 O4
• SMILES: O(C)c1c(OC)c2c([C@]3(O[C@@H](C2)CO3)c2ccccc2C)cc1.O(C)c1c(OC)c2c([C@@]3(O[C@H](C2)CO3)c2ccccc2C)cc1
• 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: 12.864 ± 0.0019 Å
• b: 14.501 ± 0.002 Å
• c: 16.567 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3090.4 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0477
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0786
• Weighted residual factors for all reflections included in the refinement: 0.085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No