Structure solution of Ibuprofen from powder diffraction data by the application of a genetic algorithm combined with prior conformational analysis

Shankland K, David WIF, Csoka T, McBride L

The crystal structure of Ibuprofen has been solved from synchrotron X- ray powder diffraction data using a genetic algorithm based model building method. The performance of the algorithm is enhanced if additional prior chemical information is incorporated in the form of hard limits on the values that can be assumed by flexible torsion angles within the molecule.