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The Crystal Structure of Orthocetamol Solved by 3D Electron Diffraction

Research output: Contribution to journalArticle

Original languageEnglish
Pages (from-to)10919-10922
Number of pages4
JournalAngewandte Chemie - International Edition
Volume58
Issue number32
Early online date11 Jul 2019
DOIs
DateAccepted/In press - 17 Jun 2019
DateE-pub ahead of print - 11 Jul 2019
DatePublished (current) - 5 Aug 2019

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.

Additional information

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

    Research areas

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

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    Rights statement: This is the accepted author manuscript (AAM). The final published version (version of record) is available online via Wiley at https://doi.org/10.1002/anie.201904564 . Please refer to any applicable terms of use of the publisher.

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