Synthesis, crystal structure and Hirshfeld surface analysis of ethyl (E)-2-cyano-3-[5-(4-ethylphenyl)isoxazol-3-yl]prop-2-enoate

IF 0.6 Q4 CRYSTALLOGRAPHY

Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2025-09-01 DOI:10.1107/S2056989025006875

Irina A. Kolesnik , Artem P. Sanchez-Pimentel , Mikhail S. Grigoriev , Tuncer Hökelek , Khudayar I. Hasanov , Narmina A. Guliyeva , Tahir A. Javadzade , Mohammed Hadi Al-Douh

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引用次数: 0

Abstract

The asymmetric unit of the title compound contains isoxazol and phenyl rings. The 2-cyanoacrylate moiety is in an E- configuration. In crystal, there are there are no intermolecular hydrogen-bonding or C—H⋯π(ring) interactions, only a π–π interaction between the parallel isoxazol rings with centroid-to-centroid distance of 3.4932 (9) Å.

In the molecule of the title compound, C₁₇H₁₆N₂O₃, the isoxazol and phenyl rings are oriented at a dihedral angle of 14.84 (5)°. The 2-cyanoacrylate moiety is in E- configuration. In the crystal, there are no intermolecular hydrogen-bonding or C—H⋯π(ring) interactions, only a π–π interaction between the parallel isoxazol rings with centroid-to-centroid distance of 3.4932 (9) Å (α = 0.02°). The Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H⋯H (43.9%), H⋯N/N⋯H (17.0%), H⋯O/O⋯H (13.9%) and C⋯C (10.1%) interactions.

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乙基(E)-2-氰基-3-[5-（4-乙基-苯基）异恶唑-3-基]丙二烯酸酯的合成、晶体结构和Hirshfeld表面分析。

在标题化合物C17H16N2O3分子中，异恶唑环和苯基环呈14.84(5)°的二面角取向。2-氰基丙烯酸酯部分呈E-构型。在晶体中，没有分子间氢键或C-H⋯π（环）相互作用，只有平行异恶唑环之间的π-π相互作用，质心到质心距离为3.4932 (9)Å （α = 0.02°）。Hirshfeld表面分析表明，对晶体堆积最重要的贡献是H⋯H (43.9%), H⋯N/N⋯H (17.0%), H⋯O/O⋯H（13.9%）和C⋯C（10.1%）相互作用。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Acta Crystallographica Section E: Crystallographic Communications Chemistry-Chemistry (all)

CiteScore

1.90

自引率

0.00%

发文量

351

审稿时长

3 weeks

期刊介绍： Acta Crystallographica Section E: Crystallographic Communications is the IUCr''s open-access structural communications journal. It provides a fast, simple and easily accessible publication mechanism for crystal structure determinations of inorganic, metal-organic and organic compounds. The electronic submission, validation, refereeing and publication facilities of the journal ensure rapid and high-quality publication of fully validated structures. The primary article category is Research Communications; these are peer-reviewed articles describing one or more structure determinations with appropriate discussion of the science.

Synthesis, crystal structure and Hirshfeld surface analysis of ethyl (E)-2-cyano-3-[5-(4-ethyl­phen­yl)isoxazol-3-yl]prop-2-enoate

Abstract

Synthesis, crystal structure and Hirshfeld surface analysis of ethyl (E)-2-cyano-3-[5-(4-ethylphenyl)isoxazol-3-yl]prop-2-enoate