Orn Almarsson’s favorite structure is:

Itraconazole succinic acid cocrystal

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Source: JACS

Why?

Crystal structure analysis has been central to the design of pharmaceutical cocrystals in the past decade in the quest for new materials for drug discovery and development. Intermolecular interactions in this pharmaceutical cocrystal are counterintuitive: the strongest base in the drug molecule is not involved in hydrogen bonding or proton transfer – Packing drives the shape of the complex of 2:1 drug:diacid. This knowledge helped to design other materials with new properties, such as improved dissolution for oral delivery. —Orn Almarsson

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