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Crystal Structure, Stability and Desolvation of the Solvates of Sorafenib Tosylate

1,†, 1,†, 1, 1, 1, 1,2 and 1,2,*
1
State Key Laboratory of Chemical Engineering, School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072, China
2
Collaborative Innovation Center of Chemical Science and Engineering, Tianjin 300072, China
*
Author to whom correspondence should be addressed.
Author contributions: P. Y. and C. Q. contributed equally.
Crystals 2019, 9(7), 367; https://doi.org/10.3390/cryst9070367
Received: 31 May 2019 / Revised: 10 July 2019 / Accepted: 11 July 2019 / Published: 17 July 2019
(This article belongs to the Special Issue Anti-Solvent Crystallization)
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Abstract

In this study, three solvates of sorafenib tosylate were obtained from methanol, ethanol and n-methyl-2-pyrrolidone (NMP) after solvate screening and the effect of solvent on the formation of solvate was analyzed. The solvents with high value of polarity/dipolarity and appropriate hydrogen bond donor/acceptor propensity are more likely to form corresponding solvates. The crystal structures of the solvates were elucidated for the first time by using single crystal X-ray diffraction data. The analysis results indicate that methanol solvate and ethanol solvate are isostructural and hydrogen bonds could be formed between solvent molecules and sorafenib tosylate molecules. Hirshfeld surface analysis was used to research the interactions in the solvates, and the results reveal that the H···H, C···H/H···C and O···H/ H···O contacts play the vital role in molecular packing. In addition, three solvates were characterized by polarized light microscope, powder X-ray diffraction, thermogravimetric analysis and differential scanning calorimetry. The solvates show different thermodynamic stability in methanol +NMP and ethanol +NMP mixtures. Furthermore, the desolvation of solvates was studied by hot stage microscope and discussed. View Full-Text
Keywords: sorafenib tosylate; solvate; formation; Hirshfeld surface analysis; stability; desolvation sorafenib tosylate; solvate; formation; Hirshfeld surface analysis; stability; desolvation
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Yang, P.; Qin, C.; Du, S.; Jia, L.; Qin, Y.; Gong, J.; Wu, S. Crystal Structure, Stability and Desolvation of the Solvates of Sorafenib Tosylate. Crystals 2019, 9, 367.

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