Information card for entry 4517131

Structure parameters

• Formula: C21 H24 O3
• Calculated formula: C21 H24 O3
• SMILES: O1[C@@]2(C[C@@H](O[C@]1(C[C@@H]2O)CCc1ccccc1)c1ccccc1)C.O1[C@]2(C[C@H](O[C@@]1(C[C@H]2O)CCc1ccccc1)c1ccccc1)C
• Title of publication: Modular Synthesis of 2,8-Dioxabicyclo[3.2.1]octanes by Sequential Catalysis
• Authors of publication: Chen, Bin; Zhang, Yunxing; Wu, Rui; Fang, Dongmei; Chen, Xiaozhen; Wang, Simin; Zhao, Yuqiong; Hu, Ping; Zhao, Ke-Qing; Wang, Bi-Qin; Cao, Peng
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Pages of publication: 11788
• a: 5.8229 ± 0.0005 Å
• b: 19.461 ± 0.002 Å
• c: 15.4449 ± 0.0018 Å
• α: 90°
• β: 91.423 ± 0.008°
• γ: 90°
• Cell volume: 1749.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 3
• 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: 0.1191
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.1191
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No