Information card for entry 4128436

Structure parameters

• Formula: C41 H51 N O8
• Calculated formula: C41 H51 N O8
• SMILES: O([C@@H]1[C@H]2O[C@@H]3[C@@H]([C@H]4[C@H]([C@H](CCC=C(C)C)C)CC[C@@H]5OC(O[C@@H](CC3=C1)[C@H]45)(C)C)[C@@H]2COCc1ccccc1)C(=O)c1ccc(N(=O)=O)cc1
• Title of publication: Asymmetric Total Synthesis of Cerorubenic Acid-III.
• Authors of publication: Liu, Xin; Liu, Junyang; Wu, Jianlei; Huang, Guocheng; Liang, Rong; Chung, Lung Wa; Li, Chuang-Chuang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 7
• Pages of publication: 2872 - 2877
• a: 9.855 ± 0.003 Å
• b: 13.243 ± 0.003 Å
• c: 13.89 ± 0.005 Å
• α: 90°
• β: 101.25 ± 0.02°
• γ: 90°
• Cell volume: 1777.9 ± 0.9 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0601
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1443
• Weighted residual factors for all reflections included in the refinement: 0.1471
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No