Big data behind cheat sheets for optimising Buchwald–Hartwig cross-couplings
Interactive tools based on data from 62,000 reactions could help chemists eliminate human biases when selecting reaction conditions
Palladium-catalysed C–N cross-couplings are ubiquitous in research and industry, and often require specific investigations to determine the most effective conditions. Now, cheat sheets created from a meta-analysis of the entire chemical literature on Buchwald–Hartwig reactions could allow users to bypass some of those laborious experiments. The team behind the work has also produced a suite of tools to recommend reagents and optimum reaction conditions depending on the desired transformation.