Ethyl 5-Formyl-1-(pyridin-3-yl)-1H-1,2,3-triazole-4-carboxylate: Synthesis, Crystal Structure, Hirshfeld Surface Analysis, and DFT Calculation

Pokhodylo, Nazariy T.; Slyvka, Yuriy I.; Goreshnik, Evgeny A.; Obushak, Mykola D.

doi:10.3390/M1340

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Communication

15 February 2022

10 Pages

Ethyl 5-Formyl-1-(pyridin-3-yl)-1H-1,2,3-triazole-4-carboxylate: Synthesis, Crystal Structure, Hirshfeld Surface Analysis, and DFT Calculation

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Faculty of Chemistry, Ivan Franko National University of Lviv, Kyryla i Mefodiya, 6, 79005 Lviv, Ukraine

Department of Inorganic Chemistry and Technology, Jozef Stefan Institute, Jamova 39, SI-1000 Ljubljana, Slovenia

Author to whom correspondence should be addressed.

Molbank2022, 2022(1), M1340;https://doi.org/10.3390/M1340

This article belongs to the Section Organic Synthesis and Biosynthesis

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Abstract

For the first time, 5-formyl-1-(pyridin-3-yl)-1H-1,2,3-triazole-4-carboxylate was synthesized via a two-step scheme. The molecular structure of the compound was determined by a single-crystal X-ray diffraction analysis. The Hirshfeld surface analysis was used to study various intermolecular interactions. The crystalline structure is marked by the presence of three types of π-interactions (n→π*, lp···π, and π···π) between the -C(H)=O group and triazole rings. The compound is a versatile polyfunctional building block for construction of annulated 1,2,3-triazoles.

Keywords:

5-formyl-1-(pyridin-3-yl)-1H-1,2,3-triazole-4-carboxylate; 1,2,3-triazoles; ortho-formyl acid; crystal structure; hydrogen bond; intermolecular interaction

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