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. 2025 Feb 7;10(Pt 2):x250092.
doi: 10.1107/S2414314625000926. eCollection 2025 Feb.

4-(4- tert-Butyl-benz-yl)-1-neopentyl-1,2,4-triazolium bromide

Daniel R Albert  1 , Michael Gau  2 , Edward Rajaseelan  1
Affiliations

4-(4- tert-Butyl-benz-yl)-1-neopentyl-1,2,4-triazolium bromide

Daniel R Albert et al. IUCrdata. .

Abstract

The title 1,2,4-triazolium salt, C18H28N3 +·Br-, crystallizes in the monoclinic space group Pc. The extended structure exhibits a short inter-molecular inter-action between a heterocyclic C-H group and a bromide ion (H⋯Br = 2.57 Å). Additional weaker inter-actions exist between the other heterocyclic C-H group, an alkyl C-H group and bromide ions.

Keywords: crystal structure; heterocyclic ionic compound; triazolium salt.

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Figures

Figure 1
Figure 1
The mol­ecular structure of 2 with displacement ellipsoids drawn at the 50% probability level.
Figure 2
Figure 2
Crystal packing of 2 viewed along the b-axis direction. C—H⋯Br non-classical hydrogen-bonding inter­actions are shown as dotted red lines.
Figure 3
Figure 3
Reaction scheme for synthesis of 2.
See this image and copyright information in PMC

References

    1. Castaldi, K. T., Astashkin, A. V., Albert, D. R. & Rajaseelan, E. (2021). IUCrData, 6, x211142. - PMC - PubMed
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    1. Dwivedi, S., Gupta, S. & Das, S. (2014). Curr. Organocatal. (1), 13–39.
    1. Gnanamgari, D., Moores, A., Rajaseelan, E. & Crabtree, R. H. (2007). Organometallics, 26, 1226–1230.

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