胞嘧啶/5-氟胞嘧啶固溶体和同质多晶型物的预测及实验验证
Prediction and experimental validation of solid solutions and isopolymorphs of cytosine/5-flucytosine.
作者信息
Braun D E, Griesser U J
机构信息
Institute of Pharmacy, University of Innsbruck, Innrain 52c, 6020 Innsbruck, Austria.
出版信息
CrystEngComm. 2017 Jul 14;19(26):3566-3572. doi: 10.1039/C7CE00939A. Epub 2017 Jun 12.
Abstract
A computational search for polymorphs of cytosine, 5-flucytosine and a 1 : 1 mixture of the two substances not only rationalised the preferred packing arrangements but also enabled the finding and characterisation of cytosine/5-flucytosine solid solutions. The structures of the new solid forms were determined by combining laboratory powder X-ray diffraction data and computational modelling.
摘要
对胞嘧啶、5-氟胞嘧啶以及这两种物质1:1混合物的多晶型物进行计算搜索，不仅使优选的堆积排列合理化，还促成了胞嘧啶/5-氟胞嘧啶固溶体的发现与表征。通过结合实验室粉末X射线衍射数据和计算建模确定了新固体形式的结构。
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