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

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

Research output: Contribution to journalArticle (Academic Journal)

Abstract

A previously unknown co-crystal 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 phenolate crystallizes 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
JournalActa Crystallographica Section B: Structural Science
Publication statusAccepted/In press - 20 Sep 2020

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