Information card for entry 1560949

Structure parameters

• Formula: C28 H26 O6
• Calculated formula: C28 H26 O6
• SMILES: O(CC)C(=O)[C@]1(O[C@@H]([C@H]([C@@H]1c1ccccc1)C(=O)C(=O)OC)c1ccccc1)c1ccccc1.O(CC)C(=O)[C@@]1(O[C@H]([C@@H]([C@H]1c1ccccc1)C(=O)C(=O)OC)c1ccccc1)c1ccccc1
• Title of publication: Asymmetric synthesis of dihydro-1,3-dioxepines by Rh(II)/Sm(III) relay catalytic three-component tandem [4+3]-cycloaddition
• Authors of publication: Xu, Chaoran; Qiao, Jianglin; Dong, Shunxi; Zhou, Yuqiao; Liu, Xiaohua; Feng, Xiaoming
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 34.7546 ± 0.0009 Å
• b: 34.7546 ± 0.0009 Å
• c: 9.9252 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 10382.3 ± 0.6 ų
• Cell temperature: 148 ± 2 K
• Ambient diffraction temperature: 148 ± 2 K
• Number of distinct elements: 3
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0794
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No