CRYSTAL STRUCTURE OF CYCLIC SULFINAND SULFONAMIDES OF THE THIAZINE SERIES: CONFORMATION, INTRAAND INTERMOLECULAR INTERACTIONS
E. V. Mironova1, O. A. Lodochnikova1, D. B. Krivolapov1, Ya. V. Veremeichik2, V. V. Plemenkov2, I. A. Litvinov1
1Arbuzov Institute of Organic and Physical Chemistry, Kazan Scientific Center, Russian Academy of Sciences, Kazan, Russia
2Kant Baltic Federal University, Kaliningrad, Russia
Keywords: sulfinamides, sulfonamides, crystal and molecular structure, X-ray crystallographic analysis, hydrogen bonds, DFT-calculations, topological analysis
Abstract
An X-ray crystallographic study of a new compound is performed and the structure of five sulfin- and sulfonamides of the thiazine series is discussed. The conformation of the thiazine ring in all structures (a distorted boat ) is stabilized by the intramolecular interaction of the C-H…N type. The nitrogen atom of the thiazine ring has a pyramidal configuration. The geometry of isolated molecules is calculated at density functional theory level (PBE1PBE, 6 -31G(d,p)) and compared to that observed in the crystals. In the crystal structures different packing motifs are implemented with the formation of supramolecular associates of different types due to classical hydrogen bonds such as N-H…O.
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