乙基(2Z)-2-氰基-3-[(3-甲基-1-苯基- 1h -吡唑-5-基)氨基]- 2-丙烯酸酯的晶体结构。

IF 0.9

Acta crystallographica. Section E, Structure reports online Pub Date : 2014-10-31 eCollection Date: 2014-11-01 DOI:10.1107/S1600536814023502

Joel T Mague, Shaaban K Mohamed, Mehmet Akkurt, Talaat I El-Emary, Mustafa R Albayati

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引用次数: 0

摘要

标题化合物C16H16N4O2在不对称单元中与两个分子结晶，其中一个在两组位点上以0.799(2):0.201(2)的比例显示醋酸基团的无序性。在两个分子中，苯基相对于吡唑环具有相似但相反的扭转意义，由syn - N-N-Car-Car (ar =芳族)的扭转角分别为39.7(2)°和-36.9(2)°可以看出。每个分子都有一个分子内的N-H⋯O氢键，它闭合一个S(6)环。在晶体中，C-H⋯O和C-H⋯N相互作用将填料引导成平行于(110)的层状结构。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Crystal structure of ethyl (2Z)-2-cyano-3-[(3-methyl-1-phenyl-1H-pyrazol-5-yl)amino]-prop-2-enoate.

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Crystal structure of ethyl (2Z)-2-cyano-3-[(3-methyl-1-phenyl-1H-pyrazol-5-yl)amino]-prop-2-enoate.

The title compound, C16H16N4O2, crystallizes with two mol-ecules in the asymmetric unit, one of which shows disorder of the acetate group over two sets of sites in a 0.799 (2):0.201 (2) ratio. The phenyl group has a similar but opposite sense of twist relative to the pyrazole ring in the two mol-ecules, as indicated by the syn N-N-Car-Car (ar = aromatic) torsion angles of 39.7 (2) and -36.9 (2)°. Each mol-ecule features an intra-molecular N-H⋯O hydrogen bond, which closes an S(6) ring. In the crystal, C-H⋯O and C-H⋯N inter-actions direct the packing into a layered structure parallel to (110).

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来源期刊

Acta crystallographica. Section E, Structure reports online 化学-晶体学

自引率

33.30%

发文量

审稿时长

1.3 months

期刊介绍： Acta Crystallographica Section E: Structure Reports Online is the IUCr highly popular open-access structural journal. It provides a simple and easily accessible publication mechanism for the growing number of inorganic, metal-organic and organic crystal structure determinations. The electronic submission, validation, refereeing and publication facilities of the journal ensure very rapid and high-quality publication, whilst key indicators and validation reports provide measures of structural reliability. In 2009, the journal published over 4000 structures. The average publication time is less than one month.