A new olanzapine cocrystal obtained from volatile deep eutectic solvents and determined by 3D electron diffraction

Iryna Andrusenko, Jason L Potticary, Simon R Hall*, Mauro Gemmi

*Corresponding author for this work

Research output: Contribution to journalArticle (Academic Journal)peer-review

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Abstract

A previously unknown cocrystal of olanzapine and phenol was identified from a volatile deep eutectic solvent as the intermediate species in the crystallization of olanzapine. This new nanocrystalline phase was investigated by electron diffraction, powder X-ray diffraction and differential scanning calorimetry. The structure was determined by simulated annealing using 3D electron diffraction data and confirmed using DFT-D optimizations. Olanzapine and phenol cocrystallize in the triclinic space group P1, supporting the hypothesis of a dimeric growth unit, where a centrosymmetric dimer is stabilized by multiple weak C—H...π interactions and forms double N—H...N hydrogen bonding with adjacent dimers.
Original languageEnglish
Pages (from-to)1036-1044
JournalActa Crystallographica Section B: Structural Science
Volume76
Issue number6
DOIs
Publication statusPublished - 1 Dec 2020

Keywords

  • olanzapine
  • eutectic solvent
  • electron diffraction
  • crystal structure
  • centrosymmetric dimer
  • VODES

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