Information card for entry 4134189

Structure parameters

• Formula: C22 H28 O5
• Calculated formula: C22 H28 O5
• SMILES: O(C)[C@@]12O[C@@]34[C@@](CC1)([C@H](CC=C3[C@]1(O)[C@]3(CC4=O)[C@H](CC1)CCC3=O)C2)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: 7.2201 ± 0.0003 Å
• b: 16.362 ± 0.0009 Å
• c: 34.0093 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4017.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.072
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No