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4-[3-(1H-咪唑-1-基)丙基氨基]-3-硝基苯甲酸乙酯

Ethyl 4-[3-(1H-imidazol-1-yl)propyl-amino]-3-nitro-benzoate.

作者信息

Yoon Yeong Keng, Ali Mohamed Ashraf, Choon Tan Soo, Loh Wan-Sin, Fun Hoong-Kun

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2011 Oct 1;67(Pt 10):o2606. doi: 10.1107/S1600536811036300. Epub 2011 Sep 14.

Abstract

In the title compound, C(15)H(18)N(4)O(4), the 1H-imidazole ring forms a dihedral angle of 67.12 (8)° with the benzene ring. An S(6) ring motif is formed via an intra-molecular N-H⋯O hydrogen bond. In the crystal, neighbouring mol-ecules are linked by a pair of inter-molecular N-H⋯N hydrogen bonds, forming an inversion dimer. The dimers are further linked by a pair of C-H⋯O hydrogen bonds, leading to the formation of chain along [021]. A C-H⋯π inter-action involving the centroid of the benzene ring is also observed between the chains.

摘要

在标题化合物C₁₅H₁₈N₄O₄中,1H-咪唑环与苯环形成67.12 (8)°的二面角。通过分子内N-H⋯O氢键形成一个S(6)环模式。在晶体中,相邻分子通过一对分子间N-H⋯N氢键相连,形成一个反演二聚体。二聚体通过一对C-H⋯O氢键进一步相连,导致沿[021]方向形成链状结构。在这些链之间还观察到涉及苯环质心的C-H⋯π相互作用。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5e5d/3201243/09d51bf48ff8/e-67-o2606-fig1.jpg

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