A New Olanzapine Cocrystal Obtained From Volatile Deep Eutectic Solvents And Determined By 3d Electron Diffraction
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS(2020)
摘要
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.
更多查看译文
关键词
olanzapine, eutectic solvent, electron diffraction, crystal structure, centrosymmetric dimer, VODES
AI 理解论文
溯源树
样例
生成溯源树,研究论文发展脉络