Journal
CHEMICAL COMMUNICATIONS
Volume 58, Issue 94, Pages 13071-13074Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/d2cc05218k
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In this study, we used MicroED analysis with kinematical refinement and the recently developed dynamical refinement approach to determine the absolute configuration of a drug candidate, SMTP-7, which bears five chiral centers. This method demonstrated its utility in unambiguously assigning absolute configuration for molecules that are hard to crystallize, complex, and limited in quantity.
Direct absolute configuration determination of a drug candidate bearing five chiral centers, SMTP-7, is lacking. With only few-micron-sized powders available, we assigned the absolute configuration of SMTP-7 via MicroED analysis through kinematical refinement with additional chiral information and directly through the recently developed dynamical refinement approach. We showcased the utility of the latest advance in MicroED to unambiguously assign absolute configuration for hard-to-crystallize, complex, and quantity-limited molecules.
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