research papers
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—Hπ interactions and forms double N—HN hydrogen bonding with adjacent dimers.
Keywords: olanzapine; eutectic solvent; electron diffraction; crystal structure; centrosymmetric dimer; VODES.
Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S2052520620012779/je5035sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S2052520620012779/je5035Isup2.hkl |