4,7-取代香豆素晶体中的分子堆积分析

Crystal packing analysis in 4,7-substituted coumarins

从剑桥晶体结构数据库(CambridgeStructureDatabase,CSD)中提取了11个4,7-取代的香豆素晶体结构实验数据,进行了晶体中的分子堆积分析.结果表明:在4,7-取代的香豆素晶体的自组装过程中,分子一般首先通过芳环之间的π/π作用或π/π和CH/π共同作用形成分子堆,分子堆之间再沿侧向(分子所在平面)通过氢键,形成网络堆积成三维晶体.

The crystal structural data of eleven 4,7-substituted coumarins were retrieved from Cambridge Structure Database (CSD) and were studied by molecular packing analysis. As shown by the results, during the self-assembling of the 4,7-substituted coumarins.At first,molecules stack through π/π or/and CH/π interactions, and then H-bonds connect the molecule stacks along the molecule planes, resulting in 3D ordered crystals.