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Crystal structure, Hirshfeld surface analysis and computational studies of 5-[(prop-2-en-1-yl)sulfan-yl]-1-[2-(tri-fluoro-meth-yl)phen-yl]-1H-tetra-zole.

ABSTRACT: The title compound, C₁₁H₉F₃N₄S, was synthesized from 2-(tri-fluoro-meth-yl)aniline by a multi-step reaction. It crystallizes in the non-centrosymmetric space group Pna2₁, with one mol-ecule in the asymmetric unit, and is constructed from a pair of aromatic rings [2-(tri-fluoro-meth-yl)phenyl and tetra-zole], which are twisted by 76.8?(1)° relative to each other because of significant steric hindrance of the tri-fluoro-methyl group at the ortho position of the benzene ring. In the crystal, very weak C-H?N and C-H?F hydrogen bonds and aromatic ?-? stacking inter-actions link the mol-ecules into a three-dimensional network. To further analyse the inter-molecular inter-actions, a Hirshfeld surface analysis, as well as inter-action energy calculations, were performed.

SUBMITTER: Slyvka Y

PROVIDER: S-EPMC6727050 | biostudies-literature | 2019 Sep

REPOSITORIES: biostudies-literature

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Crystal structure, Hirshfeld surface analysis and computational studies of 5-[(prop-2-en-1-yl)sulfan-yl]-1-[2-(tri-fluoro-meth-yl)phen-yl]-1H-tetra-zole.

Slyvka Yurii Y Goreshnik Evgeny E Pokhodylo Nazariy N Mys'kiv Marian M

Acta crystallographica. Section E, Crystallographic communications 20190823 Pt 9

The title compound, C11H9F3N4S, was synthesized from 2-(tri-fluoro-meth-yl)aniline by a multi-step reaction. It crystallizes in the non-centrosymmetric space group Pna21, with one mol-ecule in the asymmetric unit, and is constructed from a pair of aromatic rings [2-(tri-fluoro-meth-yl)phenyl and tetra-zole], which are twisted by 76.8 (1)° relative to each other because of significant steric hindrance of the tri-fluoro-methyl group at ...[more]

PMID: 31523460

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