Journal
ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS
Volume 77, Issue -, Pages 1-+Publisher
INT UNION CRYSTALLOGRAPHY
DOI: 10.1107/S2056989020015601
Keywords
crystal structure; Hirshfeld surface; Delepine reaction; urotropinium
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Funding
- Science Foundation Ireland [19/FIP/ZE/7567]
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The study analyzed the crystal structure of the molecular salt formed by the reaction of 1,5-dibromopentane with urotropine, revealing that the interactions in the compound are mainly van der Waals and hydrogen bonds.
The reaction of 1,5-dibromopentane with urotropine results in crystals of the title molecular salt, 5-bromourotropinium bromide [systematic name: 1-(5-bromopentyl)-3,5,7-triaza- 1-azoniatricyclo[3.3.1.1(3,7)] decane bromide], C11H22BrN4+center dot Br- (1), crystallizing in space group P2(1)/n. The packing in compound 1 is directed mainly by H center dot center dot center dot H van der Waals interactions and C-H center dot center dot center dot Br hydrogen bonds, as revealed by Hirshfeld surface analysis. Comparison with literature examples of alkylurotropinium halides shows that the interactions in 1 are consistent with those in other bromides and simple chloride and iodide species.
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