Information card for entry 7158472

Structure parameters

• Formula: C51 H78 N2 O11
• Calculated formula: C51 H78 N2 O11
• SMILES: O1[C@@]2(O[C@H]([C@H](C(=O)[C@H]([C@@H](O)[C@@H]([C@@H]3O[C@H](CC[C@@H]3C)[C@H](C(=O)O)CC)C)C)CC)[C@H](C[C@H]2C)C)C=C/C(=N\OCc2ccccc2)[C@]21O[C@@]([C@@H]1O[C@H]([C@](O)(CC1)CC)C)(C)CC2.C(#N)C
• Title of publication: Synthesis and anti-tumor activity evaluation of salinomycin C20-<i>O</i>-alkyl/benzyl oxime derivatives.
• Authors of publication: Li, Bo; Wu, Jun; Tang, Lei; Lian, Xu; Li, Zhongwen; Duan, Wenfang; Qin, Tong; Zhao, Xintong; Hu, Yuhua; Zhang, Chi; Li, Tianlei; Hao, Jie; Zhang, Wenxuan; Zhang, Jihong; Wu, Song
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2022
• Journal volume: 20
• Journal issue: 4
• Pages of publication: 870 - 876
• a: 10.28331 ± 0.00011 Å
• b: 15.03 ± 0.0002 Å
• c: 33.3759 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5158.52 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.037
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.0873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No