Issue 18, 2021

Crystal engineering with pyrazolyl-thiazole derivatives: structure-directing role of π-stacking and σ-hole interactions

Abstract

The synthesis and X-ray characterization of 1-(2-(3-(4-bromophenyl)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl)-4-methylthiazol-5-yl)ethanone (7), ethyl 2-(5-(4-bromophenyl)-3-(4-chlorophenyl)-4,5-dihydropyrazol-1-yl)thiazole-4-carboxylate (8) and 2-(5-(4-chlorophenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl)-N′-(2-hydroxy-3-methoxybenzylidene)thiazole-4-carbohydrazide (10) are described in this manuscript. The structure-directing role of a variety of noncovalent interactions has been analyzed energetically using DFT calculations and Hirshfeld surface analysis. Moreover, the existence and importance of halogen and chalcogen bonding interactions have been analyzed by using the quantum theory of atoms in molecules and the noncovalent interaction index (NCIplot).

Graphical abstract: Crystal engineering with pyrazolyl-thiazole derivatives: structure-directing role of π-stacking and σ-hole interactions

Supplementary files

Article information

Article type
Paper
Submitted
22 Feb 2021
Accepted
09 Mar 2021
First published
09 Mar 2021

CrystEngComm, 2021,23, 3276-3287

Crystal engineering with pyrazolyl-thiazole derivatives: structure-directing role of π-stacking and σ-hole interactions

M. N. Ahmed, M. Madni, S. Anjum, S. Andleeb, S. Hameed, A. M. Khan, M. Ashfaq, M. N. Tahir, D. M. Gil and A. Frontera, CrystEngComm, 2021, 23, 3276 DOI: 10.1039/D1CE00256B

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