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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International Union of Crystallography
2019-09-01
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| Series: | Acta Crystallographica Section E: Crystallographic Communications |
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| Online Access: | http://scripts.iucr.org/cgi-bin/paper?S2056989019011459 |
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doaj-c27adfc31c084d888522dd345be32a362020-11-25T02:23:44ZengInternational Union of CrystallographyActa Crystallographica Section E: Crystallographic Communications2056-98902019-09-017591331133510.1107/S2056989019011459hb7842Crystal structure, Hirshfeld surface analysis and computational studies of 5-[(prop-2-en-1-yl)sulfanyl]-1-[2-(trifluoromethyl)phenyl]-1H-tetrazoleYurii Slyvka0Evgeny Goreshnik1Nazariy Pokhodylo2Marian Mys`kiv3Faculty of Chemistry, Ivan Franko National University of Lviv, Kyryla i Mefodia Str, 6, 79005 L'viv, UkraineDepartment of Inorganic Chemistry and Technology, Jožef Stefan Institute, Jamova 39, SI-1000 Ljubljana, SloveniaFaculty of Chemistry, Ivan Franko National University of Lviv, Kyryla i Mefodia Str, 6, 79005 L'viv, UkraineFaculty of Chemistry, Ivan Franko National University of Lviv, Kyryla i Mefodia Str, 6, 79005 L'viv, UkraineThe 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. In the crystal, very weak C—H...N and C—H...F hydrogen bonds and aromatic π–π stacking interactions link the molecules into a three-dimensional network. To further analyse the intermolecular interactions, a Hirshfeld surface analysis, as well as interaction energy calculations, were performed.http://scripts.iucr.org/cgi-bin/paper?S2056989019011459crystal structuretetrazole derivativeDFT calculationHirshfeld surface analysis |
| collection |
DOAJ |
| language |
English |
| format |
Article |
| sources |
DOAJ |
| author |
Yurii Slyvka Evgeny Goreshnik Nazariy Pokhodylo Marian Mys`kiv |
| spellingShingle |
Yurii Slyvka Evgeny Goreshnik Nazariy Pokhodylo Marian Mys`kiv Crystal structure, Hirshfeld surface analysis and computational studies of 5-[(prop-2-en-1-yl)sulfanyl]-1-[2-(trifluoromethyl)phenyl]-1H-tetrazole Acta Crystallographica Section E: Crystallographic Communications crystal structure tetrazole derivative DFT calculation Hirshfeld surface analysis |
| author_facet |
Yurii Slyvka Evgeny Goreshnik Nazariy Pokhodylo Marian Mys`kiv |
| author_sort |
Yurii Slyvka |
| title |
Crystal structure, Hirshfeld surface analysis and computational studies of 5-[(prop-2-en-1-yl)sulfanyl]-1-[2-(trifluoromethyl)phenyl]-1H-tetrazole |
| title_short |
Crystal structure, Hirshfeld surface analysis and computational studies of 5-[(prop-2-en-1-yl)sulfanyl]-1-[2-(trifluoromethyl)phenyl]-1H-tetrazole |
| title_full |
Crystal structure, Hirshfeld surface analysis and computational studies of 5-[(prop-2-en-1-yl)sulfanyl]-1-[2-(trifluoromethyl)phenyl]-1H-tetrazole |
| title_fullStr |
Crystal structure, Hirshfeld surface analysis and computational studies of 5-[(prop-2-en-1-yl)sulfanyl]-1-[2-(trifluoromethyl)phenyl]-1H-tetrazole |
| title_full_unstemmed |
Crystal structure, Hirshfeld surface analysis and computational studies of 5-[(prop-2-en-1-yl)sulfanyl]-1-[2-(trifluoromethyl)phenyl]-1H-tetrazole |
| title_sort |
crystal structure, hirshfeld surface analysis and computational studies of 5-[(prop-2-en-1-yl)sulfanyl]-1-[2-(trifluoromethyl)phenyl]-1h-tetrazole |
| publisher |
International Union of Crystallography |
| series |
Acta Crystallographica Section E: Crystallographic Communications |
| issn |
2056-9890 |
| publishDate |
2019-09-01 |
| description |
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. In the crystal, very weak C—H...N and C—H...F hydrogen bonds and aromatic π–π stacking interactions link the molecules into a three-dimensional network. To further analyse the intermolecular interactions, a Hirshfeld surface analysis, as well as interaction energy calculations, were performed. |
| topic |
crystal structure tetrazole derivative DFT calculation Hirshfeld surface analysis |
| url |
http://scripts.iucr.org/cgi-bin/paper?S2056989019011459 |
| work_keys_str_mv |
AT yuriislyvka crystalstructurehirshfeldsurfaceanalysisandcomputationalstudiesof5prop2en1ylsulfanyl12trifluoromethylphenyl1htetrazole AT evgenygoreshnik crystalstructurehirshfeldsurfaceanalysisandcomputationalstudiesof5prop2en1ylsulfanyl12trifluoromethylphenyl1htetrazole AT nazariypokhodylo crystalstructurehirshfeldsurfaceanalysisandcomputationalstudiesof5prop2en1ylsulfanyl12trifluoromethylphenyl1htetrazole AT marianmyskiv crystalstructurehirshfeldsurfaceanalysisandcomputationalstudiesof5prop2en1ylsulfanyl12trifluoromethylphenyl1htetrazole |
| _version_ |
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