Molecule VI, a Benchmark Crystal‐Structure‐Prediction Sulfonimide: Are Its Polymorphs Predictable?

Abstract

The tale of Molecule VI: Past failures to predict the polymorphs of a sulfonimide using molecular mechanics have led to speculation that crystal-structure prediction may be of limited use owing to the kinetic nature of crystallization. An approach based on quantum mechanics now successfully predicts the three known polymorphs of this compound (molecule VI, see structure). Accurate lattice energy calculations are thus sufficient to predict the polymorphs of small organic molecules. Detailed facts of importance to specialist readers are published as ”Supporting Information”. Such documents are peer-reviewed, but not copy-edited or typeset. They are made available as submitted by the authors. Please note: The publisher is not responsible for the content or functionality of any supporting information supplied by the authors. Any queries (other than missing content) should be directed to the corresponding author for the article.