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Crystal structure and Hirshfeld surface analysis of 3-amino-5-phenyl-thia-zolidin-2-iminium bromide.

ABSTRACT: In the cation of the title salt, C9H12N3S+·Br-, the thia-zolidine ring adopts an envelope conformation with the C atom adjacent to the phenyl ring as the flap. In the crystal, N-H?Br hydrogen bonds link the components into a three-dimensional network. Weak ?-? stacking inter-actions between the phenyl rings of adjacent cations also contribute to the mol-ecular packing. A Hirshfeld surface analysis was conducted to qu-antify the contributions of the different inter-molecular inter-actions and contacts.

SUBMITTER: Duruskari GS

PROVIDER: S-EPMC6775745 | biostudies-literature | 2019 Oct

REPOSITORIES: biostudies-literature

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Crystal structure and Hirshfeld surface analysis of 3-amino-5-phenyl-thia-zolidin-2-iminium bromide.

Duruskari Gulnara Sh GS Khalilov Ali N AN Akkurt Mehmet M Mammadova Gunay Z GZ Chyrka Taras T Maharramov Abel M AM

Acta crystallographica. Section E, Crystallographic communications 20190927 Pt 10

In the cation of the title salt, C9H12N3S+·Br-, the thia-zolidine ring adopts an envelope conformation with the C atom adjacent to the phenyl ring as the flap. In the crystal, N-H⋯Br hydrogen bonds link the components into a three-dimensional network. Weak π-π stacking inter-actions between the phenyl rings of adjacent cations also contribute to the mol-ecular packing. A Hirshfeld surface analysis was conducted to qu-antify the contributions ...[more]

PMID: 31636991

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