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Department of Inorganic Chemistry, Ivan Franko National University of Lviv, Kyryla i Mefodiya Str. 6, 79005 Lviv, Ukraine
Department of Inorganic Chemistry and Technology, Jožef Stefan Institute, Jamova 39, SI-1000 Ljubljana, Slovenia
Author to whom correspondence should be addressed.
Academic Editor: René T. Boeré
Molbank 2022, 2022(3), M1405;
Received: 31 May 2022 / Revised: 21 June 2022 / Accepted: 3 July 2022 / Published: 7 July 2022
(This article belongs to the Section Structure Determination)
1,2,4-Triazoles appear to be attractive substances due to their wide range of applications. Previously 3-phenyl-4-(prop-2-en-1-yl)-5-[(prop-2-en-1-yl)sulfanyl]-4H-1,2,4-triazole (Atr) has proven to be an effective precursor for us to prepare Cu(I)-π,σ-coordination compounds with nonlinear optical and magnetic properties. In this study, we present the structural characterization of Atr by a single-crystal X-ray diffraction method. The crystals are monoclinic, P21, Z = 2, unit cell dimensions: a = 5.6967(3), b = 7.8045(3), c = 14.9327(7) Å, β = 91.113(4)°, V = 663.78(5) Å3 at 150 K. To analyze the intermolecular interactions in the crystal structure of Atr, a DFT computational study was also performed. View Full-Text
Keywords: 1,2,4-triazole; allyl derivative; crystal structure; intermolecular interaction; DFT calculation 1,2,4-triazole; allyl derivative; crystal structure; intermolecular interaction; DFT calculation
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MDPI and ACS Style

Slyvka, Y.I.; Goreshnik, E.A.; Fedko, A.M.; Mys’kiv, M.G. 3-Phenyl-4-(prop-2-en-1-yl)-5-[(prop-2-en-1-yl)sulfanyl]-4H-1,2,4-triazole. Molbank 2022, 2022, M1405.

AMA Style

Slyvka YI, Goreshnik EA, Fedko AM, Mys’kiv MG. 3-Phenyl-4-(prop-2-en-1-yl)-5-[(prop-2-en-1-yl)sulfanyl]-4H-1,2,4-triazole. Molbank. 2022; 2022(3):M1405.

Chicago/Turabian Style

Slyvka, Yurii I., Evgeny A. Goreshnik, Andrii M. Fedko, and Marian G. Mys’kiv. 2022. "3-Phenyl-4-(prop-2-en-1-yl)-5-[(prop-2-en-1-yl)sulfanyl]-4H-1,2,4-triazole" Molbank 2022, no. 3: M1405.

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