Absolute Configuration Determination of Chiral API Molecules by MicroED Analysis of Cocrystal Powders Formed Based on Cocrystal Propensity Prediction Calculations
Academic source · Chemistry – A European Journal
Source published:
Site published: 2026-11-03 · Updated: 2026-11-03
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What the paper reports
This study combined virtual screening of chiral probes, experimental cocrystal screening, and MicroED structure determination to assign absolute configuration for two marketed API molecules. Known probe stereochemistry anchors the assignment. The workflow offers a route around difficult large-crystal growth while retaining an experimental screening step; computational propensity predictions alone do not establish absolute configuration.
Why this paper is included
Connects crystal engineering and computational triage with experimental stereochemical evidence, potentially reducing unproductive large-crystal optimization efforts.
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