Information card for entry 7153590

Structure parameters

• Chemical name: (S)-5-{(S)-[(S)-2,2-Diethyl-1,3-dioxolan-4-yl][(2-meth oxyphenyl)amino]methyl}pyrrolidin-2-one
• Formula: C19 H28 N2 O4
• Calculated formula: C19 H28 N2 O4
• SMILES: O1[C@@H]([C@@H](Nc2c(OC)cccc2)[C@H]2NC(=O)CC2)COC1(CC)CC
• Title of publication: Synthesis, structure and inhibitory activity of a stereoisomer of oseltamivir carboxylate.
• Authors of publication: Sartori, Andrea; Dell'amico, Luca; Battistini, Lucia; Curti, Claudio; Rivara, Silvia; Pala, Daniele; Kerry, Philip S.; Pelosi, Giorgio; Casiraghi, Giovanni; Rassu, Gloria; Zanardi, Franca
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 10
• Pages of publication: 1561 - 1569
• a: 8.999 ± 0.001 Å
• b: 8.057 ± 0.001 Å
• c: 14.015 ± 0.004 Å
• α: 90°
• β: 105.34 ± 0.04°
• γ: 90°
• Cell volume: 980 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0665
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.1802
• Weighted residual factors for all reflections included in the refinement: 0.1875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No