Crystal structure prediction of aminols: Advantages of a supramolecular synthon approach with experimental structures

The supramolecular synthon concept recognizes the complexities inherent in crystallization, and the synthon approach to crystal structure prediction (CSP) recognizes that the kinetic issue is not easily resolved with exhaustive computation. It is indicated that as the amount of structural information in crystallographic databases increases, structural prediction is likely to move toward fingerprinting.