A new olanzapine cocrystal obtained from volatile deep eutectic solvents and determined by 3D electron diffraction
A new olanzapine cocrystal obtained from volatile deep eutectic solvents and determined by 3D electron diffraction
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DOI：
10.1107/s2052520620012779
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发表时间：
2020-12-01
影响因子：
1.9
通讯作者：
Gemmi, Mauro
中科院分区：
文献类型：
--
作者：
Andrusenko, Iryna;Potticary, Jason;Gemmi, Mauro
从挥发性深共晶溶剂中鉴定出一种以前未知的奥氮平与苯酚共晶，作为奥氮平结晶的中间物质。采用电子衍射、粉末x射线衍射和差示扫描量热法对该纳米晶相进行了研究。利用三维电子衍射数据模拟退火确定了结构，并利用DFT-D优化对结构进行了验证。奥氮平和苯酚在横杆上的三斜空间群P(1)中共结晶，支持二聚体生长单元的假设，其中中心对称的二聚体通过多个弱的C-H中心点中心点中心点π相互作用稳定，并与相邻的二聚体形成双N- h中心点中心点中心点中心点N氢键。
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) over bar, supporting the hypothesis of a dimeric growth unit, where a centrosymmetric dimer is stabilized by multiple weak C-H center dot center dot center dot pi interactions and forms double N-H center dot center dot center dot N hydrogen bonding with adjacent dimers.