Science - USA (2019-01-18)

Zahrtet al.,Science 363 , eaau5631 (2019) 18 January 2019 6of11

A

B

Fig. 5. Model validation on thiol addition toN-acyl imines.
(A) Model reaction screened over 16 training substrate combinations
and nine test substrate combinations. (B) Test set of catalysts.
Each catalyst was evaluated by the average selectivity across all

25 substrate combinations. The experimentally observed selectivity

is in bold, and the predicted selectivity (reported as the free energy

differential between the transition structures leading to each

enantiomer) is in italics. r.t., room temperature.

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