Crystal structure and Hirshfeld surface analysis of 2-amino-3-hydroxypyridin-1-ium 6-methyl-2,2,4-trioxo-2H,4H-1,2,3-oxathiazin-3-ide

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Kansiz S., Faizi M. S. H., Aydin T. M., DEGE N., İçbudak H., Golenya I. A.

ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS, vol.76, pp.572-579, 2020 (ESCI)

• Publication Type: Article / Article
• Volume: 76
• Publication Date: 2020
• Doi Number: 10.1107/s2056989020003813
• Journal Name: ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS
• Journal Indexes: Emerging Sources Citation Index (ESCI), Scopus
• Page Numbers: pp.572-579
• Keywords: crystal structure, acesulfame, 2-amino-3-hydroxypyridine, hydrogen bonding, Hirshfeld surface analysis
• Ondokuz Mayıs University Affiliated: Yes

Abstract

The asymmetric unit of the title compound, C5H7N2O+center dot C4H4NO4S-, contains one cation and one anion. The 6-methyl-2,2,4-trioxo-2H,4H-1,2,3-oxathiazin-3-ide anion adopts an envelope conformation with the S atom as the flap. In the crystal, the anions and cations are held together by N-H center dot center dot center dot O, N-H center dot center dot center dot N, O-H center dot center dot center dot O and C-H center dot center dot center dot O hydrogen bonds, thus forming a three-dimensional structure. The Hirshfeld surface analysis and fingerprint plots reveal that the crystal packing is dominated by O center dot center dot center dot H/H center dot center dot center dot O (43.1%) and H center dot center dot center dot center dot H (24.2%) contacts.