Pharmaceuticalcrystallography: is there a devil in the details?

Abstract

Modern instruments for small-molecule crystallography continue to become more sophisticated and more automated. This technical progress provides a basis for frontier research in chemical and pharmaceutical crystallography, but it also encourages analytical crystallographers to become more complacent and more reliant on the automated methods. This leads to problems in the literature, particularly for disordered structures, where it is possible for automated systems to handle only part of the diffraction pattern, whilst ignoring the features that reveal the disorder. Three examples are presented for pharmaceutical compounds, and the potential importance of the “details” in pharmaceutical crystallography is discussed.