Structure elucidation articles from across Nature Portfolio

Claire Murray ponders on the attraction benzene — a small, seemingly simple molecule — has long exerted on scientists, some of the insights gained through its exploration, and the varied applications found for this hexagonal ring and its derivatives.

It is extremely difficult to design a broad-spectrum inhibitor for metallo-β-lactamases (MBLs) due to the diversity in the active site. Now, indole-2-carboxylates have been developed as broad-spectrum inhibitors for MBLs. These inhibitors take advantage of key elements of both MBL substrates and products and work by locking a hydroxide.

Diazoolefins are long-sought-after compounds, but experimental evidence for them is limited because of their high reactivity. Now, it has been shown that the reaction of N-heterocyclic olefins with nitrous oxide provides access to diazoolefins, enabling structural characterization and applications in organometallic and synthetic chemistry.

Thirty years ago the assembly of molecular ‘tectons’ into organic networks with large chambers using directional non-covalent interactions — hydrogen bonds — provided a blueprint for the synthesis of porous functional materials through crystal engineering.

X-ray crystal structures of transient intermediates obtained during reactions can provide direct evidence of reaction mechanisms and potentially information on structure–reactivity relationships.

Polymorphs, crystals with different structure and properties but the same molecular composition, arise from the subtle interplay between thermodynamics and kinetics during crystallisation. In this opinion piece, the authors review the latest developments in the field of polymorphism and discuss standing open questions.