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Crystal structure and Hirshfeld surface analysis of 2-amino-3-hy-droxy-pyridin-1-ium 6-methyl-2,2,4-trioxo-2H,4H-1,2,3-oxa-thia-zin-3-ide.

ABSTRACT: The asymmetric unit of the title compound, C5H7N2O+·C4H4NO4S-, contains one cation and one anion. The 6-methyl-2,2,4-trioxo-2H,4H-1,2,3-oxa-thia-zin-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?O, N-H?N, O-H?O and C-H?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?H/H?O (43.1%) and H?H (24.2%) contacts.

SUBMITTER: Kansiz S

PROVIDER: S-EPMC7133025 | biostudies-literature | 2020 Apr

REPOSITORIES: biostudies-literature

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Crystal structure and Hirshfeld surface analysis of 2-amino-3-hy-droxy-pyridin-1-ium 6-methyl-2,2,4-trioxo-2H,4H-1,2,3-oxa-thia-zin-3-ide.

Kansiz Sevgi S Faizi Md Serajul Haque MSH Aydin Tansu Merve TM Dege Necmi N Icbudak Hasan H Golenya Irina A IA

Acta crystallographica. Section E, Crystallographic communications 20200327 Pt 4

The asymmetric unit of the title compound, C5H7N2O+·C4H4NO4S-, contains one cation and one anion. The 6-methyl-2,2,4-trioxo-2H,4H-1,2,3-oxa-thia-zin-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⋯O, N-H⋯N, O-H⋯O and C-H⋯O hydrogen bonds, thus forming a three-dimensional structure. The Hirshfeld surface anal ...[more]

PMID: 32280506

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