Information card for entry 1560947

Structure parameters

• Formula: C28 H25 Br O6
• Calculated formula: C28 H25 Br O6
• SMILES: Brc1ccc([C@H]2[C@@](O[C@H](OC(=C2)C(=O)OC)c2ccccc2)(C(=O)OCC)c2ccccc2)cc1
• 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: 9.6194 ± 0.0005 Å
• b: 15.911 ± 0.0009 Å
• c: 16.492 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2524.2 ± 0.2 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0454
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0651
• Weighted residual factors for all reflections included in the refinement: 0.0741
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No