Electronic Insight into an Antithrombotic Agent by High-Resolution X-Ray Crystallography

Abstract

Five instead of 200 days measurement time are sufficient (thanks to area detection rather than conventional scintillation detection) to obtain the accurate charge density distribution of an antithrombotic agent with more than 50 atoms by a high-resolution X-ray diffraction experiment. The preferred sites of intermolecular interactions were identified from various topological properties, such as the reactive surface (zero Laplacian function, see picture) and the electrostatic potential.