Information card for entry 4134187

Structure parameters

• Formula: C22 H27 Br O5
• Calculated formula: C22 H27 Br O5
• SMILES: BrC1=CC[C@H]2[C@]3([C@@]1(O[C@@](OC)(C2)CC3)C(=O)CC12C(=O)CCC1CCC2=O)C
• Title of publication: Total Synthesis of (-)-Batrachotoxinin A: A Local-Desymmetrization Approach.
• Authors of publication: Guo, Yinliang; Guo, Zhixian; Lu, Jia-Tian; Fang, Runting; Chen, Si-Cong; Luo, Tuoping
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 8
• Pages of publication: 3675 - 3679
• a: 10.2109 ± 0.0002 Å
• b: 13.271 ± 0.0002 Å
• c: 14.7561 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1999.58 ± 0.06 ų
• Cell temperature: 180 ± 0.2 K
• Ambient diffraction temperature: 180 ± 0.2 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: 0.0294
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0682
• Weighted residual factors for all reflections included in the refinement: 0.0696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No