Hydrogen-bonded frameworks for molecular structure determination

Yuantao Li, Sishuang Tang, Anna Yusov, James Rose, André Nyberg Borrfors, Chunhua T. Hu () and Michael D. Ward ()
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Yuantao Li: New York University
Sishuang Tang: New York University
Anna Yusov: New York University
James Rose: New York University
André Nyberg Borrfors: New York University
Chunhua T. Hu: New York University
Michael D. Ward: New York University

Nature Communications, 2019, vol. 10, issue 1, 1-7

Abstract: Abstract Single crystal X-ray diffraction is arguably the most definitive method for molecular structure determination, but the inability to grow suitable single crystals can frustrate conventional X-ray diffraction analysis. We report herein an approach to molecular structure determination that relies on a versatile toolkit of guanidinium organosulfonate hydrogen-bonded host frameworks that form crystalline inclusion compounds with target molecules in a single-step crystallization, complementing the crystalline sponge method that relies on diffusion of the target into the cages of a metal-organic framework. The peculiar properties of the host frameworks enable rapid stoichiometric inclusion of a wide range of target molecules with full occupancy, typically without disorder and accompanying solvent, affording well-refined structures. Moreover, anomalous scattering by the framework sulfur atoms enables reliable assignment of absolute configuration of stereogenic centers. An ever-expanding library of organosulfonates provides a toolkit of frameworks for capturing specific target molecules for their structure determination.

Date: 2019
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DOI: 10.1038/s41467-019-12453-6

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