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The crystal structure of triethanolammonium bromide is reported. The compound is completely isostructural with the Cl - and the SH - salts. The triethanolamine moieties in all known crystal structures invariably have endo conformation. Quantum chemical calculations were carried out to investigate possible crystal packing effects. Optimized geometries were computed for various structural models to establish conformations for the free molecules. The results confirmed that the endo conformation is the most stable regardless of protonation and crystal packing. This conformation makes triethanolamine an ideal agent to form cage compounds (atranes) in trans-esterification reactions.