Information card for entry 4519057

Structure parameters

• Formula: C25 H26 Br2 N2 O4
• Calculated formula: C25 H26 Br2 N2 O4
• Title of publication: Diastereo- and Enantioselective Synthesis of Eight-Membered Heterocycles via an Allylation/Ring Expansion Sequence Enabled by Multiple Catalysis
• Authors of publication: Yang, Wu-Lin; Wang, Yuan-Lin; Li, Wen; Gu, Bu-Ming; Wang, Si-Wen; Luo, Xiaoyan; Tian, Bo-Xue; Deng, Wei-Ping
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Pages of publication: 12557 - 12564
• a: 23 ± 0.004 Å
• b: 8.9861 ± 0.0017 Å
• c: 25.676 ± 0.005 Å
• α: 90°
• β: 96.451 ± 0.006°
• γ: 90°
• Cell volume: 5273.1 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1914
• Residual factor for significantly intense reflections: 0.0722
• Weighted residual factors for significantly intense reflections: 0.142
• Weighted residual factors for all reflections included in the refinement: 0.1889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No