Racemic compound versus conglomerate: concerning the crystal chemistry of the triazoylketone, 1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pentan-3-one

Abstract

The triazoylketone discussed in this paper crystallises from racemic solutions as a conglomerate. Here, we report the ternary phase diagram confirming the conglomerate behaviour of this molecule. Through computation we also explore the underlying reasons for the absence of a racemic compound in this system and the evident epitaxial crystallisation leading to crystals of almost racemic compositions but which retain the crystal structure of the pure enantiomer.