Information card for entry 1560948

Structure parameters

• Formula: C45 H70 F9 N4 O15 S3 Sm
• Calculated formula: C45 H70 F9 N4 O15 S3 Sm
• 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: 10.8034 ± 0.0009 Å
• b: 13.3417 ± 0.0009 Å
• c: 21.6804 ± 0.0017 Å
• α: 90°
• β: 91.981 ± 0.003°
• γ: 90°
• Cell volume: 3123.1 ± 0.4 ų
• Cell temperature: 142 ± 2 K
• Ambient diffraction temperature: 142 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No