The Crystal Structure of Orthocetamol Solved by 3D Electron Diffraction

Iryna Andrusenko, Victoria Hamilton, Enrico Mugnaioli, Arianna Lanza, Charlie Hall, Jason Potticary, Simon R Hall*, Mauro Gemmi

*Corresponding author for this work

Research output: Contribution to journalArticle (Academic Journal)

6 Citations (Scopus)
5 Downloads (Pure)

Abstract

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. We report here 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.

Original languageEnglish
Pages (from-to)10919-10922
Number of pages4
JournalAngewandte Chemie - International Edition
Volume58
Issue number32
Early online date11 Jul 2019
DOIs
Publication statusPublished - 5 Aug 2019

Bibliographical note

© 2019 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Keywords

  • 3D electron diffraction
  • nanomaterials
  • pharmaceutical compound
  • structure determination
  • twinning

Fingerprint Dive into the research topics of 'The Crystal Structure of Orthocetamol Solved by 3D Electron Diffraction'. Together they form a unique fingerprint.

  • Cite this