Information card for entry 4513874

Structure parameters

• Formula: C46 H79 F6 N Na O13 P
• Calculated formula: C46 H79 F6 N Na O13 P
• SMILES: C12=[O][Na]34([OH]N2)[O]=C([C@H]([C@H]([C@@H]([C@H]2[C@H](CC[C@H]([C@H]1CC)O2)C)C)O)C)[C@@H]([C@@H]1[C@H](C[C@H]([C@@]2(C=C[C@H]([C@]5(CC[C@]([C@H]6CC[C@@]([C@H](C)[O]46)(CC)O)(C)[O]35)O2)O)O1)C)C)CC.[P](F)(F)(F)(F)(F)[F-].O=C(OCC)C
• Title of publication: Salinomycin Hydroxamic Acids: Synthesis, Structure, and Biological Activity of Polyether Ionophore Hybrids.
• Authors of publication: Borgström, Björn; Huang, Xiaoli; Chygorin, Eduard; Oredsson, Stina; Strand, Daniel
• Journal of publication: ACS medicinal chemistry letters
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 6
• Pages of publication: 635 - 640
• a: 14.4679 ± 0.0011 Å
• b: 15.6477 ± 0.0011 Å
• c: 23.5422 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5329.7 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• 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: 0.3259
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.0797
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 0.715
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No