This paper describes the combined application of crystal structure prediction and targeted experimental
crystallization to diflunisal, a fluorinated, aromatic carboxylic acid. Graph set analysis has been used to analyze
and classify the structural predictions, and crystallization solvents have been selected to promote the formation of
crystals containing the most commonly predicted hydrogen-bonding motifs. Accordingly, four new crystal structures
of this material were solved, two solvates and two new polymorphs. This example further highlights both the insight
offered by crystal structure prediction software and the limitations of current solution crystallization strategies.
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