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Crystal structure and halogen-hydrogen bonding of a Delepine reaction inter-mediate.


ABSTRACT: The reaction of 1,5-di-bromo-pentane with urotropine results in crystals of the title mol-ecular salt, 5-bromo-urotropinium bromide [systematic name: 1-(5-bro-mo-pent-yl)-3,5,7-tri-aza-1-azoniatri-cyclo-[3.3.1.13,7]decane bromide], C11H22BrN4 +·Br- (1), crystallizing in space group P21/n. The packing in compound 1 is directed mainly by H?H van der Waals inter-actions and C-H?Br hydrogen bonds, as revealed by Hirshfeld surface analysis. Comparison with literature examples of alkyl-urotropinium halides shows that the inter-actions in 1 are consistent with those in other bromides and simple chloride and iodide species.

SUBMITTER: Mulrooney DZT 

PROVIDER: S-EPMC7784050 | biostudies-literature | 2021 Jan

REPOSITORIES: biostudies-literature

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Crystal structure and halogen-hydrogen bonding of a Delépine reaction inter-mediate.

Mulrooney David Z T DZT   Müller-Bunz Helge H   Keene Tony D TD  

Acta crystallographica. Section E, Crystallographic communications 20210101 Pt 1


The reaction of 1,5-di-bromo-pentane with urotropine results in crystals of the title mol-ecular salt, 5-bromo-urotropinium bromide [systematic name: 1-(5-bro-mo-pent-yl)-3,5,7-tri-aza-1-azoniatri-cyclo-[3.3.1.1<sup>3,7</sup>]decane bromide], C<sub>11</sub>H<sub>22</sub>BrN<sub>4</sub> <sup>+</sup>·Br<sup>-</sup> (<b>1</b>), crystallizing in space group <i>P</i>2<sub>1</sub>/<i>n</i>. The packing in compound <b>1</b> is directed mainly by H⋯H van der Waals inter-actions and C-H⋯Br hydrogen bonds  ...[more]

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