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5-甲基-N'-(3-硝基亚苄基)异恶唑-4-碳酰肼

5-Methyl-N'-(3-nitrobenzylidene)isoxazole-4-carbohydrazide.

作者信息

Jin Yan-Xian

机构信息

School of Pharmaceutical and Chemical Engineering, Taizhou University, Linhai 317000, People's Republic of China.

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2009 Dec 4;66(Pt 1):o47. doi: 10.1107/S1600536809051733.

Abstract

The mol-ecule of the title compound, C(12)H(10)N(4)O(4), displays an E configuration about the C=N bond. The dihedral angle between the benzene and isoxazole rings is 1.36 (5)° and the mol-ecular conformation is stabilized by the an intra-molecular C-H⋯N hydrogen bond. In the crystal structure, centrosymmetrically related mol-ecules are connected by pairs of N-H⋯O hydrogen bonds into dimers, which are further linked into a three-dimensional network by inter-molecular C-H⋯O hydrogen bonds and by π⋯π stacking inter-actions involving adjacent benzene and isoxazole rings, with a centroid-centroid separation of 3.861 (3) Å.

摘要

标题化合物C(12)H(10)N(4)O(4)的分子中,C=N键呈E构型。苯环与异恶唑环之间的二面角为1.36 (5)°,分子构象通过分子内C-H⋯N氢键得以稳定。在晶体结构中,中心对称相关的分子通过N-H⋯O氢键对连接成二聚体,这些二聚体通过分子间C-H⋯O氢键以及涉及相邻苯环和异恶唑环的π⋯π堆积相互作用进一步连接成三维网络,质心间距为3.861 (3) Å。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3ed6/2980216/1032d9d78548/e-66-00o47-fig1.jpg

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