NMR crystallography of 2-acylamino-6-[1H]-pyridones: Solid-state NMR, GIPAW computational, and single crystal X-ray diffraction studies

…, E Kolehmainen, S Ikonen, K Ahonen, M Löfman

Index: Osmialowski, Borys; Kolehmainen, Erkki; Ikonen, Satu; Ahonen, Kari; Loefman, Miika Journal of Molecular Structure, 2011 , vol. 1006, # 1-3 p. 678 - 683

Full Text: HTML

Citation Number: 8

Abstract

2-Acylamino-6-[1H]-pyridones [acyl= RCO, where R= methyl (1), ethyl (2), iso-propyl (3), tert- butyl (4), and 1-adamantyl (5)] have been synthesized and characterized by NMR spectroscopy. From three congeners, 2, 3 and 5, also single crystal X-ray structures have been solved. For these derivatives GIPAW calculations acts as a “bridge” between solid- state NMR data and calculated chemical shifts based on X-ray determined geometry. In ...