Information card for entry 4134192

Structure parameters

• Formula: C28 H44 O5 Si2
• Calculated formula: C28 H44 O5 Si2
• SMILES: [Si](O[C@@]12CC[C@H]3CC=C(O[Si](C)(C)C)[C@@]13CC(=O)[C@]13O[C@@]4(OC)CC[C@@]3([C@@H](CC=C21)C4)C)(C)(C)C.[Si](O[C@]12CC[C@@H]3CC=C(O[Si](C)(C)C)[C@]13CC(=O)[C@@]13O[C@]4(OC)CC[C@]3([C@H](CC=C21)C4)C)(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: 13.5823 ± 0.0002 Å
• b: 10.5419 ± 0.0002 Å
• c: 19.9707 ± 0.0003 Å
• α: 90°
• β: 91.607 ± 0.002°
• γ: 90°
• Cell volume: 2858.35 ± 0.08 ų
• Cell temperature: 179.99 ± 0.1 K
• Ambient diffraction temperature: 179.99 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0458
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1058
• 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