Information card for entry 4514838

Structure parameters

• Formula: C25 H23 N O2
• Calculated formula: C25 H23 N O2
• SMILES: O1[C@@H](C[C@@H]2c3c(N[C@H]4OC[C@@]1([C@@H]24)c1ccccc1)cccc3)c1ccccc1.O1[C@H](C[C@H]2c3c(N[C@@H]4OC[C@]1([C@H]24)c1ccccc1)cccc3)c1ccccc1
• Title of publication: Diastereoselective Construction of 6,8-Dioxabicyclo[3.2.1]octane Frameworks from Vinylethylene Carbonates via Palladium-Organo Relay Catalysis
• Authors of publication: Zeng, Rong; Li, Jun-Long; Zhang, Xiang; Liu, Yan-Qing; Jia, Zhi-Qiang; Leng, Hai-Jun; Huang, Qian-Wei; Liu, Yue; Li, Qing-Zhu
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 9
• Pages of publication: 8256
• a: 18.0757 ± 0.0007 Å
• b: 14.6438 ± 0.0006 Å
• c: 7.2015 ± 0.0003 Å
• α: 90°
• β: 101.012 ± 0.004°
• γ: 90°
• Cell volume: 1871.12 ± 0.13 ų
• Cell temperature: 294.9 ± 0.6 K
• Ambient diffraction temperature: 294.9 ± 0.6 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0658
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.1603
• Weighted residual factors for all reflections included in the refinement: 0.1698
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No