Information card for entry 4134193

Structure parameters

• Formula: C14 H18 Br2 O3
• Calculated formula: C14 H18 Br2 O3
• SMILES: BrC1=CC[C@H]2[C@]3([C@@]1(O[C@](OC)(CC3)C2)C(=O)CBr)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: 12.7153 ± 0.0003 Å
• b: 8.016 ± 0.0002 Å
• c: 14.8477 ± 0.0004 Å
• α: 90°
• β: 105.261 ± 0.002°
• γ: 90°
• Cell volume: 1460 ± 0.07 ų
• Cell temperature: 180 ± 0.1 K
• Ambient diffraction temperature: 180 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0774
• Weighted residual factors for all reflections included in the refinement: 0.0793
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No