Information card for entry 7150669

Structure parameters

• Formula: C18 H31 I N2 O4
• Calculated formula: C18 H31 I N2 O4
• SMILES: IC1=C[C@@H](OC(CC)CC)[C@H](NC(=O)C)[C@@H](NC(=O)OC(C)(C)C)C1
• Title of publication: Galactose-conjugates of the oseltamivir pharmacophore—new tools for the characterization of influenza virus neuraminidases
• Authors of publication: Carbain, Benoit; Martin, Stephen R.; Collins, Patrick J.; Hitchcock, Peter B.; Streicher, Hansjörg
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2009
• Journal volume: 7
• Journal issue: 12
• Pages of publication: 2570 - 2575
• a: 12.2334 ± 0.0015 Å
• b: 4.9607 ± 0.0006 Å
• c: 18.6244 ± 0.0019 Å
• α: 90°
• β: 105.91 ± 0.007°
• γ: 90°
• Cell volume: 1086.9 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1334
• Residual factor for significantly intense reflections: 0.0736
• Weighted residual factors for significantly intense reflections: 0.1482
• Weighted residual factors for all reflections included in the refinement: 0.1772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No