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5-{[(E)-2-(异烟酰基)肼叉]甲基}-3,4-二甲基-1H-吡咯-2-羧酸乙酯二水合物

Ethyl 5-{[(E)-2-(isonicotinoyl)hydrazinyl-idene]methyl}-3,4-dimethyl-1H-pyrrole-2-carboxyl-ate dihydrate.

作者信息

Zhang Zhao-Po, Wang Yuan, Lu Ming-Jia, Jia Lei-Wei, Qiao Hong-Chang

机构信息

Department of Physics and Chemistry, Henan Polytechnic University, Jiaozuo 454000, People's Republic of China.

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2011 Jun 1;67(Pt 6):o1413. doi: 10.1107/S1600536811017132. Epub 2011 May 14.

Abstract

In the title compound, C(16)H(18)N(4)O(3)·2H(2)O, the dihedral angle between the pyrrole and pyridine rings in the hydrazone mol-ecule is 7.12 (3)°. In the crystal structure, inter-molecular N-H⋯O, O-H⋯N and O-H⋯O hydrogen bonds link the hydrazone and water mol-ecules into double layers parallel to (101). The crystal packing exhibits weak π-π inter-actions between the pyrrole and pyridine rings of neighbouring hydrazone mol-ecules [centroid-centroid distance = 3.777 (3) Å]. The crystal studied was a non-merohedral twin, the refined ratio of twin domains being 0.73 (3):0.27 (3).

摘要

在标题化合物C(16)H(18)N(4)O(3)·2H(2)O中,腙分子中吡咯环和吡啶环之间的二面角为7.12 (3)°。在晶体结构中,分子间的N-H⋯O、O-H⋯N和O-H⋯O氢键将腙分子和水分子连接成平行于(101)的双层结构。晶体堆积显示相邻腙分子的吡咯环和吡啶环之间存在弱的π-π相互作用[质心-质心距离 = 3.777 (3) Å]。所研究的晶体为非等轴孪晶,孪晶畴的精修比例为0.73 (3):0.27 (3)。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6e1e/3120595/20cec7f6838d/e-67-o1413-fig1.jpg

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