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A new olanzapine cocrystal obtained from volatile deep eutectic solvents and determined by 3D electron diffraction
Author(s) -
Andrusenko Iryna,
Potticary Jason,
Hall Simon R.,
Gemmi Mauro
Publication year - 2020
Publication title -
acta crystallographica section b
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.604
H-Index - 33
ISSN - 2052-5206
DOI - 10.1107/s2052520620012779
Subject(s) - cocrystal , crystallography , triclinic crystal system , differential scanning calorimetry , electron diffraction , eutectic system , crystallization , dimer , chemistry , powder diffraction , materials science , hydrogen bond , diffraction , crystal structure , organic chemistry , molecule , thermodynamics , microstructure , physics , optics
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 P 1 , 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.