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（）-2-氰基-3-[5-（4-乙基苯基）异恶唑-3-基]丙烯酸乙酯的合成、晶体结构及 Hirshfeld 表面分析

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

作者信息

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

机构信息

Institute of Physical Organic Chemistry of National Academy of Sciences of Belarus, 13 Surganov Str., 220072 Minsk, Belarus.

Faculty of Science RUDN University 6 Miklukho-Maklaya Str 117198 Moscow Russian Federation.

出版信息

Acta Crystallogr E Crystallogr Commun. 2025 Aug 19;81(Pt 9):857-860. doi: 10.1107/S2056989025006875. eCollection 2025 Sep 1.

DOI:10.1107/S2056989025006875
PMID:40918567
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC12412699/
Abstract

In the mol-ecule of the title compound, CHNO, the isoxazol and phenyl rings are oriented at a dihedral angle of 14.84 (5)°. The 2-cyano-acrylate moiety is in - configuration. In the crystal, there are no inter-molecular hydrogen-bonding or C-H⋯π(ring) inter-actions, only a π-π inter-action 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%) inter-actions.

摘要

在标题化合物CHNO的分子中，异恶唑环和苯环以14.84 (5)°的二面角取向。2-氰基丙烯酸酯部分呈 - 构型。在晶体中，不存在分子间氢键或C-H⋯π(环)相互作用，仅在平行的异恶唑环之间存在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来自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。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/33f2/12412699/dfb758023291/e-81-00857-fig6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/33f2/12412699/7bbb29a5ffe2/e-81-00857-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/33f2/12412699/0a1ad9590a7f/e-81-00857-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/33f2/12412699/a7cbea888e62/e-81-00857-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/33f2/12412699/17167944e14e/e-81-00857-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/33f2/12412699/74ef4a1edc68/e-81-00857-fig5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/33f2/12412699/dfb758023291/e-81-00857-fig6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/33f2/12412699/7bbb29a5ffe2/e-81-00857-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/33f2/12412699/0a1ad9590a7f/e-81-00857-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/33f2/12412699/a7cbea888e62/e-81-00857-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/33f2/12412699/17167944e14e/e-81-00857-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/33f2/12412699/74ef4a1edc68/e-81-00857-fig5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/33f2/12412699/dfb758023291/e-81-00857-fig6.jpg

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