Information card for entry 4134190

Structure parameters

• Formula: C23 H37 N O5
• Calculated formula: C23 H37 N O5
• SMILES: OCC[C@H]1CC[C@@]2(O)[C@]1(CNC)C[C@H](O)[C@@]13O[C@]4(OC)CC[C@]3([C@H](CC=C21)C4)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: 7.0005 ± 0.0003 Å
• b: 7.3078 ± 0.0003 Å
• c: 10.9418 ± 0.0003 Å
• α: 71.334 ± 0.003°
• β: 87.561 ± 0.003°
• γ: 84.38 ± 0.003°
• Cell volume: 527.73 ± 0.04 ų
• Cell temperature: 179.99 ± 0.1 K
• Ambient diffraction temperature: 179.99 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0308
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No