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New virtual cocrystal screening was proposed taking advantage of the similarities between cocrystallization landscapes of different compounds. Assuming that cocrystallization propensities can be modeled by miscibility affinities of liquid components under supercooled conditions, the quantitative rules of likeness were formulated and validated for 45 aromatic and heteroaromatic amides interacting with...
A cocrystal of caffeine (caf) and 2-hydroxy-1-naphthoic acid (2H1NA), namely, (caf)·(2H1NA), was discovered via a screening method based on solution-mediated phase transformation (SMPT). The components crystallize as a two-component hydrogen-bonded assembly involving both an intermolecular O–H···N and intramolecular O–H···O hydrogen bond. The assemblies stack parallel and offset. Crystal data: monoclinic...
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