Abstract
In the present study, we have synthesized and structurally characterized two biologically active derivatives of 1,2,4 triazoles, namely 3-(4-fluoro-3-phenoxyphenyl)-1-(piperidin-1-ylmethyl)-1H-1,2,4-triazole-5(4H)-thione (TR) and 1-((3-(4-fluoro-3-phenoxyphenyl)-5-(methylthio)-1H-1,2,4-triazol-1-yl)methyl)piperidine (TR1) via single crystal X-ray diffraction. Both the structures show the presence of various intermolecular interactions in the crystalline solid such as C[sbnd]H…F, C[sbnd]H…S, C[sbnd]H…N, C[sbnd]H…O, C[sbnd]H … π, and π … π intermolecular interactions. The role of these interactions in molecular packing was analyzed, and the nature of these interactions was evaluated through computational procedures using PIXEL. Hirshfeld analysis further reveals that the contribution of H…F interactions was more prominent towards packing as compared to H…N/O intermolecular interactions.
Original language | English |
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Pages (from-to) | 426-434 |
Number of pages | 9 |
Journal | Journal of Molecular Structure |
Volume | 1134 |
DOIs | |
State | Published - 15 Apr 2017 |
Externally published | Yes |
Keywords
- 1,2,4-Triazoles
- Crystal structure
- Hirshfeld analysis
- Intermolecular interactions
- PIXEL
ASJC Scopus subject areas
- Analytical Chemistry
- Spectroscopy
- Organic Chemistry
- Inorganic Chemistry