苄基氨基甲酸酯中的C-H···X（X = O、N或π）相互作用
C-H···X (X = O, N or π) interactions in benzyl carbamate.
作者信息
Mata Ignasi, Molins Elies, Amat Mercedes, Llor Núria, Checa Begoña
机构信息
Institut de Ciència de Materials de Barcelona (ICMAB-CSIC), Bellaterra, Spain.
出版信息
Acta Crystallogr C. 2012 Mar;68(Pt 3):o114-8. doi: 10.1107/S0108270112003186. Epub 2012 Feb 18.
The crystal packing and interaction energy of benzyl carbamate, C(8)H(9)NO(2), have been analysed in detail by the PIXEL method. Benzyl carbamate forms layers of hydrogen-bonded molecules, with the layers connected by weaker C-H...π interactions. According to the PIXEL analysis, combinations of C-H...X (X = O, N or π) interactions are comparable in energy with hydrogen bonding. These interactions are necessary for explaining the geometry and the assembly of the layers.
已通过PIXEL方法详细分析了氨基甲酸苄酯（C₈H₉NO₂）的晶体堆积和相互作用能。氨基甲酸苄酯形成由氢键连接的分子层，各层通过较弱的C-H...π相互作用相连。根据PIXEL分析，C-H...X（X = O、N或π）相互作用的组合在能量上与氢键相当。这些相互作用对于解释层的几何结构和组装是必要的。
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