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.
|Journal||Acta Crystallographica Section B: Structural Science|
|Publication status||Published - 1 Dec 2020|
- eutectic solvent
- electron diffraction
- crystal structure
- centrosymmetric dimer