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.

中文翻译：

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一种新的奥氮平共晶体，由挥发性深共晶溶剂制得，并通过3D电子衍射测定

从挥发性深共晶溶剂中鉴定出奥氮平和苯酚的先前未知的共晶体是奥氮平结晶的中间物种。通过电子衍射，粉末X射线衍射和差示扫描量热法研究了这种新的纳米晶相。使用3D电子衍射数据通过模拟退火确定结构，并使用DFT-D优化进行确认。奥氮平和苯酚在三斜空间群P 1中共结晶，支持了二聚体生长单元的假说，在该单元中，中心对称二聚体通过多个弱C-H…π相互作用而稳定，并与相邻二聚体形成双N-H…N氢键。