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 π-π 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.
Highlights
The title compound, C11H9F3N4S, was synthesized from 2-(trifluoromethyl)aniline by a multi-step reaction. It crystallizes in the non-centrosymmetric space group Pna21, with one molecule in the asymmetric unit, and is constructed from a pair of aromatic rings [2-(trifluoromethyl)phenyl and tetrazole], which are twisted by 76.8 (1) relative to each other because of significant steric hindrance of the trifluoromethyl group at the ortho position of the benzene ring
Very weak C—HÁ Á ÁN and C—HÁ Á ÁF hydrogen bonds and aromatic – stacking interactions link the molecules into a three-dimensional network
The title compound crystallizes in the non-centrosymmetric space group Pna21, with one molecule in the asymmetric unit
Summary
Tetrazoles are a well-known class of aromatic five-membered heterocycles, which have been investigated since the end of the 19th century. Their biological properties, including antiviral, anticancer, anti-tuberculosis, antifungal and antioxidant activities have been shown by numerous studies (see, for example, Ostrovskii et al, 2017). They are increasingly regarded as efficient and selective inhibitors of enzymes governing the metabolic processes in the human body (Pegklidou et al, 2010; Al-Hourani et al, 2012; Aggarwal et al, 2016). As part of our ongoing studies in this area, the synthesis and structure of the title compound, (I), are reported here
Sign-in/Register to view highlights & summary Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callMore From: Acta crystallographica. Section E, Crystallographic communications
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
