Information card for entry 8100071

Structure parameters

• Common name: SY-9, 20-oxo-salinomycin
• Formula: C42 H67 Na O11
• Calculated formula: C42 H67 Na O11
• SMILES: C1(=O)[C@@H]([C@H]2CC[C@@H]([C@H]([C@H]([C@@H]([C@H](C4[C@@H]([C@@H]5[C@H](C[C@H]([C@@]6(C=CC(=O)[C@]7(CC[C@]8([C@H]9CC[C@@]%10([C@H](C)[O]9[Na]([OH]%10)(O1)([O]=4)[O]78)CC)C)O6)O5)C)C)CC)C)O)C)O2)C)CC
• Title of publication: Crystal structure of 2-(6-[2-(5-ethyl-5-hydroxy-6-methyl-tetrahydro- pyran-2-yl)-15-oxo-2,10,12-trimethyl-1,6,8-trioxa-dispiro[4.1.5.3] pentadec-13-en-9-yl]-2-hydroxy-1,3-dimethyl-4-oxo-heptyl-5-methyl- tetrahydro-pyran-2-yl)-butyrate sodium, Na(C~42~H~67~O~11~), SY-9 ‒ antibiotic 20-oxo-salinomycin
• Authors of publication: Paulus, E. F.; Vértesy, L.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2004
• Journal volume: 219
• Journal issue: 2
• Pages of publication: 184 - 186
• a: 10.5617 ± 0.0005 Å
• b: 19.158 ± 0.0009 Å
• c: 21.5366 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4357.7 ± 0.3 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
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No