Information card for entry 4514836

Structure parameters

• Formula: C32 H29 N O4 S
• Calculated formula: C32 H29 N O4 S
• SMILES: S(=O)(=O)(N1c2c(cccc2)[C@@H]2[C@H]([C@@]3(O[C@](OC3)(c3ccccc3)C2)c2ccccc2)C1)c1ccc(cc1)C.S(=O)(=O)(N1c2c(cccc2)[C@H]2[C@@H]([C@]3(O[C@@](OC3)(c3ccccc3)C2)c2ccccc2)C1)c1ccc(cc1)C
• 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: 13.6328 ± 0.0005 Å
• b: 9.7259 ± 0.0004 Å
• c: 19.2323 ± 0.0007 Å
• α: 90°
• β: 94.976 ± 0.003°
• γ: 90°
• Cell volume: 2540.42 ± 0.17 ų
• Cell temperature: 295.16 ± 0.1 K
• Ambient diffraction temperature: 295.16 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0635
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1612
• Weighted residual factors for all reflections included in the refinement: 0.1655
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No