Information card for entry 4134191

Structure parameters

• Formula: C22 H28 O5
• Calculated formula: C22 H28 O5
• SMILES: O(C)[C@]12O[C@]34[C@](CC1)([C@H](C2)CC=C3[C@]1(O)[C@]2(CC4=O)[C@H](CC1)CCC2=O)C.O(C)[C@@]12O[C@@]34[C@@](CC1)([C@@H](C2)CC=C3[C@@]1(O)[C@@]2(CC4=O)[C@@H](CC1)CCC2=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: 14.1237 ± 0.0003 Å
• b: 12.3532 ± 0.0003 Å
• c: 20.8073 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3630.31 ± 0.14 ų
• Cell temperature: 180 ± 0.1 K
• Ambient diffraction temperature: 180 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0481
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No