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Neutron Crystallography Data Collection and Processing for Modelling Hydrogen Atoms in Protein Structures
Published on: December 1, 2020
Naloxegol hydrogen oxalate displaying a hydrogen-bonded layer structure
Thomas Gelbrich1, Christoph Langes1, Marijan Stefinovic2
1University of Innsbruck, Institute of Pharmacy, Innrain 52, 6020 Innsbruck, Austria.
Abstract:
In the salt (5α,6α)-6-[(2,5,8,11,14,17,20-hepta-oxadocosan-22-yl)-oxy]-3,14-dihy-droxy-17-(prop-2-en-1-yl)-4,5-ep-oxy-morphinan-17-ium hydrogen oxalate, C34H54NO11+·C2HO4- the polyether unit of the naloxegol cation adopts the shape of a squashed open letter 'O'. In the crystal, the hydrogen oxalate anions are linked into a chain by O-H⋯O hydrogen bonds. Each naloxegol unit is hydrogen bonded to three hydrogen oxalate ions via two O-H⋯O and one N-H⋯O inter-actions. The resulting hydrogen-bonded two-dimensional layer structure is 3,5-connected and has the 3,5 L50 topology.
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