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。

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

{"title":"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。","authors":"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","doi":"10.1107/S2056989025006875","DOIUrl":null,"url":null,"abstract":"<div><div>The asymmetric unit of the title compound contains isoxazol and phenyl rings. The 2-cyanoacrylate moiety is in an <em>E</em>- 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.</div></div><div><div>In the molecule of the title compound, C<sub>17</sub>H<sub>16</sub>N<sub>2</sub>O<sub>3</sub>, the isoxazol and phenyl rings are oriented at a dihedral angle of 14.84 (5)°. The 2-cyanoacrylate moiety is in <em>E</em>- 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.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 9","pages":"Pages 857-860"},"PeriodicalIF":0.6000,"publicationDate":"2025-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Synthesis, crystal structure and Hirshfeld surface analysis of ethyl (E)-2-cyano-3-[5-(4-ethylphenyl)isoxazol-3-yl]prop-2-enoate\",\"authors\":\"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\",\"doi\":\"10.1107/S2056989025006875\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>The asymmetric unit of the title compound contains isoxazol and phenyl rings. The 2-cyanoacrylate moiety is in an <em>E</em>- 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.</div></div><div><div>In the molecule of the title compound, C<sub>17</sub>H<sub>16</sub>N<sub>2</sub>O<sub>3</sub>, the isoxazol and phenyl rings are oriented at a dihedral angle of 14.84 (5)°. The 2-cyanoacrylate moiety is in <em>E</em>- 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.</div></div>\",\"PeriodicalId\":7367,\"journal\":{\"name\":\"Acta Crystallographica Section E: Crystallographic Communications\",\"volume\":\"81 9\",\"pages\":\"Pages 857-860\"},\"PeriodicalIF\":0.6000,\"publicationDate\":\"2025-09-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Acta Crystallographica Section E: Crystallographic Communications\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://www.sciencedirect.com/org/science/article/pii/S2056989025001549\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"CRYSTALLOGRAPHY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Acta Crystallographica Section E: Crystallographic Communications","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/org/science/article/pii/S2056989025001549","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CRYSTALLOGRAPHY","Score":null,"Total":0}

引用次数: 0

摘要

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。

查看原文本刊更多论文

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

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.

求助全文

通过发布文献求助，成功后即可免费获取论文全文。去求助

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.