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Nicotinamide: Seven New Polymorphic Structures Revealed by Melt Crystallization and Crystal Structure Prediction
ChemRxiv Pub Date : 2020-06-01 , DOI: 10.26434/chemrxiv.12387452.v1
Xizhen Li , Xiao Ou , Bingquan Wang , Haowei Rong , Bing Wang , Chao Chang , Baimei Shi , Lian Yu , Ming Lu 1
Affiliation  

Here, we reported nicotinamide (NIC), a long-known vitamin, was revealed in fact to be a highly polymorphic compound with nine solved single-crystal structures by performing melt crystallization. A CSP calculation successfully identified all six Z’ = 1 and 2 experimental structures. Melt crystallization has turned out to be an efficient tool for exploring polymorphic landscape, especially in regions inaccessbile by solution crystallization.



中文翻译:

烟酰胺:熔融结晶和晶体结构预测揭示了七个新的多晶型结构。

在这里,我们报道了一种已知的长期存在的维生素-烟酰胺(NIC)实际上是一种高度多态的化合物,通过进行熔融结晶具有9个已解决的单晶结构。CSP计算成功地确定了所有六个Z'= 1和2个实验结构。熔体结晶已被证明是探索多晶景观的有效工具,尤其是在溶液结晶无法进入的地区。

更新日期:2020-06-01
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