Can cluster analysis assist crystal structure prediction? Intermolecular interactions between carboxylates, pyridine and pyrimidine heterocycles

Abstract

Intermolecular interactions between 2-amino-4-methylpyrimidine and 2-methylbenzoic acid in the crystalline solid state, used in a recent blind test of crystal structure prediction, are classified using cluster analysis and multivariate statistics. The analysis is repeated on crystal structures containing the 2-aminopyrimidine group and carboxylate group interactions. The potential of the method as an aid to crystal structure prediction is discussed.