Crystal structure, Hirshfeld surface analysis and computational studies of 5-[(prop-2-en-1-yl)sulfanyl]-1-[2-(trifluoromethyl)phenyl]-1H-tetrazole

Crystal structure, Hirshfeld surface analysis and computational studies of 5-[(prop-2-en-1-yl)sulfanyl]-1-[2-(trifluoromethyl)phenyl]-1H-tetrazole

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]...

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Bibliographic Details
Main Authors: Yurii Slyvka, Evgeny Goreshnik, Nazariy Pokhodylo, Marian Mys`kiv
Format: Article
Language:English
Published: International Union of Crystallography 2019-09-01
Series:Acta Crystallographica Section E: Crystallographic Communications
Subjects:
crystal structure
tetrazole derivative
DFT calculation
Hirshfeld surface analysis
Online Access:http://scripts.iucr.org/cgi-bin/paper?S2056989019011459

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http://scripts.iucr.org/cgi-bin/paper?S2056989019011459

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