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

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. © 2025 Elsevier B.V., All rights reserved.

Авторы
Kolesnik Irina A. 1 , Sanchez-Pimentel Artem P. 2 , Grigoriev Mikhail Semenovich 3 , Hökelek Tuncer 4 , Hasanov Khudayar I. 5 , Guliyeva Narmina A. 6 , Javadzade Tahir A. 7 , Al-Douh Mohammed Hadi 8
Journal
Acta Crystallographica Section E: Crystallographic Communications
Издательство
International Union of Crystallography
Номер выпуска
Pt 9
Язык
English
Страницы
857-860
Статус
Published
Ссылка
Внешняя ссылка
DOI
10.1107/S2056989025006875
Том
81
Год
2025
Организации
  • 1 Institute of Physical Organic Chemistry of the National Academy of Sciences of Belarus, Minsk, Belarus
  • 2 Faculty of Science, RUDN University, Moscow, Russian Federation
  • 3 A.N. Frumkin Institute of Physical Chemistry and Electrochemistry of the Russian Academy of Sciences, Moscow, Russian Federation
  • 4 Department of Physics, Hacettepe Üniversitesi, Ankara, Turkey
  • 5 Azerbaijan Medical University, Baku, Azerbaijan
  • 6 Baku Engineering University, Absheron, Azerbaijan
  • 7 Department of Chemistry and Chemical Engineering, Khazar University, Baku, Azerbaijan
  • 8 Department of Chemistry, Hadhramout University of Science and Technology, Mukalla, Yemen
Ключевые слова
crystal structure; cyanoacrylaate; Hirshfeld surface analysis; isoxazole ring
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