Information card for entry 4134188

Structure parameters

• Formula: C26 H38 O9
• Calculated formula: C26 H38 O9
• SMILES: O(C)[C@@]12O[C@@]34[C@@](CC1)([C@@H](C2)CC=C3[C@]12OC(O[C@@H]3[C@@]1(C[C@H]4O)[C@H](CC2)[C@H](OO[C@@H]3O)OC)(C)C)C.O(C)[C@]12O[C@]34[C@](CC1)([C@H](C2)CC=C3[C@@]12OC(O[C@H]3[C@]1(C[C@@H]4O)[C@@H](CC2)[C@@H](OO[C@H]3O)OC)(C)C)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: 13.6338 ± 0.0005 Å
• b: 11.3956 ± 0.0003 Å
• c: 16.6242 ± 0.0005 Å
• α: 90°
• β: 110.443 ± 0.004°
• γ: 90°
• Cell volume: 2420.16 ± 0.15 ų
• Cell temperature: 180 ± 0.1 K
• Ambient diffraction temperature: 180 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0608
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No