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Questions relating to the prediction of the crystal structure or structures of a given organic molecule may be more gainfully reversed so that retrosynthetic analysis of a target crystal network leads to the identification of molecular precursors. Crystal engineering is solid state supramolecular synthesis and supramolecular synthons, units formed by synthetic operations involving intermolecular interactions, may be used to focus efforts in such logic-driven retrosynthesis.
Gautam R. Desiraju (Wed,) studied this question.