Information card for entry 7154896

Structure parameters

• Formula: C55 H88 O11 Si
• Calculated formula: C55 H88 O11 Si
• SMILES: O1[C@]2(O[C@H]([C@H](C(=O)[C@H]([C@@H](O)[C@@H]([C@@H]3O[C@@H]([C@H](C(=O)OCC[Si](C)(C)C)CC)CC[C@@H]3C)C)C)CC)[C@@H](C)C[C@H]2C)C=C[C@@H](OC(=O)c2ccccc2)[C@@]21O[C@]([C@@H]1O[C@H]([C@](C)(CC1)CC)C)(CC2)C
• Title of publication: Structure-activity & structure-toxicity relationship study of salinomycin diastereoisomers and their benzoylated derivatives.
• Authors of publication: Zhang, Wenxuan; Wu, Jun; Li, Bo; Wu, Hongna; Wang, Liu; Hao, Jie; Wu, Song; Zhou, Qi
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 10
• Pages of publication: 2840 - 2845
• a: 12.1784 ± 0.0003 Å
• b: 10.455 ± 0.0002 Å
• c: 22.4818 ± 0.0004 Å
• α: 90°
• β: 99.8798 ± 0.0018°
• γ: 90°
• Cell volume: 2820.05 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0541
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.1312
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No