Information card for entry 7118861

Structure parameters

• Formula: C50 H73 Br N3 Na O10
• Calculated formula: C50 H73 Br N3 Na O10
• SMILES: C1(=O)[C@H](CC)[C@H]2CC[C@@H]([C@@H](O2)[C@@H](C)[C@H](O)[C@H](C)C2=[O][Na]34(O1)[O]1[C@]5(O[C@@]6(O[C@@H]([C@@H](C)C[C@H]6C)[C@H]2CC)C=C[C@@H]5n2nnc(c2)c2ccc(Br)cc2)CC[C@@]1(C)[C@@H]1[O]3[C@H]([C@](CC1)(CC)[OH]4)C)C
• Title of publication: Discovery of a (19)F MRI sensitive salinomycin derivative with high cytotoxicity towards cancer cells.
• Authors of publication: Shi, Qiuyan; Li, Yu; Bo, Shaowei; Li, Xiaofei; Zhao, Peng; Liu, Qi; Yang, Zhigang; Cong, Hengjiang; Deng, Hexiang; Chen, Mingnan; Chen, Shizhen; Zhou, Xin; Ding, Hong; Jiang, Zhong-Xing
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 29
• Pages of publication: 5136 - 5139
• a: 14.7059 ± 0.0003 Å
• b: 18.0236 ± 0.0004 Å
• c: 19.3772 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5135.99 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0431
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1185
• Weighted residual factors for all reflections included in the refinement: 0.1198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No