Information card for entry 4519056

Structure parameters

• Formula: C64 H64 Cl3 N3 O9
• Calculated formula: C64 H64 Cl3 N3 O9
• 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: 8.852 ± 0.0008 Å
• b: 12.885 ± 0.0011 Å
• c: 13.9065 ± 0.0012 Å
• α: 77.061 ± 0.003°
• β: 87.047 ± 0.003°
• γ: 72.519 ± 0.003°
• Cell volume: 1474.3 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0489
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1286
• Weighted residual factors for all reflections included in the refinement: 0.1301
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No