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5-氰基-4-[2-(2,4-二氯苯氧基)乙酰胺基]-1-苯基-1H-吡咯-3-羧酸乙酯

Ethyl 5-cyano-4-[2-(2,4-dichloro-phen-oxy)acetamido]-1-phenyl-1H-pyrrole-3-carboxyl-ate.

作者信息

Xu Jing, Sheng Hui, He Mei, He Ping

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2009 Jul 22;65(Pt 8):o1950. doi: 10.1107/S1600536809027809.

Abstract

In the title compound, C(22)H(17)Cl(2)N(3)O(4), the pyrrole ring and the 2,4-dichloro-phenyl group form a dihedral angle of 8.14 (13)°; the phenyl ring is twisted with respect to the pyrrole ring, forming a dihedral angle of 60.77 (14)°. The C=O bond length is 1.213 (3) Å, indicating that the mol-ecule is in the keto form, associated with a -CONH- group, and the amide group adopts the usual trans conformation. The mol-ecule is stabilized by an intra-molecular N-H⋯O hydrogen-bonding inter-action. In the crystal, the stacked mol-ecules exhibit inter-molecular C-H⋯O and C-H⋯N hydrogen-bonding inter-actions.

摘要

在标题化合物C₂₂H₁₇Cl₂N₃O₄中,吡咯环与2,4 - 二氯苯基形成的二面角为8.14 (13)°;苯环相对于吡咯环发生扭曲,形成的二面角为60.77 (14)°。C=O键长为1.213 (3) Å,表明该分子处于酮式结构,与一个 -CONH- 基团相连,且酰胺基团采取常见的反式构象。该分子通过分子内N - H⋯O氢键相互作用得以稳定。在晶体中,堆积的分子表现出分子间C - H⋯O和C - H⋯N氢键相互作用。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2f76/2977304/0a4fb5737773/e-65-o1950-fig1.jpg

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