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The Crystal Structure of Orthocetamol Solved by 3D Electron Diffraction
Author(s) -
Andrusenko Iryna,
Hamilton Victoria,
Mugnaioli Enrico,
Lanza Arianna,
Hall Charlie,
Potticary Jason,
Hall Simon R.,
Gemmi Mauro
Publication year - 2019
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.201904564
Subject(s) - diffraction , electron diffraction , crystal twinning , tetragonal crystal system , electron backscatter diffraction , crystallography , materials science , monoclinic crystal system , electron crystallography , gas electron diffraction , reflection high energy electron diffraction , single crystal , crystal structure , chemistry , optics , physics , microstructure
Orthocetamol is a regioisomer of the well‐known pain medication paracetamol and a promising analgesic and an anti‐arthritic medicament itself. However, orthocetamol cannot be grown as single crystals suitable for X‐ray diffraction, so its crystal structure has remained a mystery for more than a century. Here, we report the ab‐initio structure determination of orthocetamol obtained by 3D electron diffraction, combining a low‐dose acquisition method and a dedicated single‐electron detector for recording the diffracted intensities. The structure is monoclinic, with a pseudo‐tetragonal cell that favors multiple twinning on a scale of a few tens of nanometers. The successful application of 3D electron diffraction to orthocetamol introduces a new gold standard of total structure solution in all cases where X‐ray diffraction and electron‐microscope imaging methods fail.