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Structural characterization and hirshfeld surface analysis of the pyrazoline 1-(3-(4-iodophenyl)-5-(3 methylthiophen-2-yl)-4,5- dihydro-1h-pyrazol-1-yl)ethan-1-one

Delgado, G. E. and Liew, S. M. and Jamalis, J. and Cisterna, J. and Cardenas, A. and Brito, I. (2010) Structural characterization and hirshfeld surface analysis of the pyrazoline 1-(3-(4-iodophenyl)-5-(3 methylthiophen-2-yl)-4,5- dihydro-1h-pyrazol-1-yl)ethan-1-one. Journal of Molecular Structure, 1210 .

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Official URL: https://dx.doi.org/10.1016/j.molstruc.2020.128044

Abstract

The pyrazoline compound 1-(3-(4-iodophenyl)-5-(3-methylthiophen-2-yl)-4,5-dihydro-1H-pyrazol-1yl)ethan-1-one has been synthesized, characterized by spectroscopic techniques and it structure confirmed by X-ray diffraction studies. This compound crystallize in the monoclinic system with space group I2/a, Z = 8, and unit cell parameters a = 25.4315(13) angstrom, b = 5.1216(3) angstrom, c = 26.2639(14) angstrom, beta = 105.767(5)degrees, V = 3292.2(3) angstrom(3). The crystal packing is dominated by cohesive weak C/H center dot center dot center dot pi interactions among neighboring molecules producing an efficient packing with 65.5% of occupied space. Hirshfeld surface analysis and 2D fingerprint plots were used for visually analyzing intermolecular interactions in the crystal structure.

Item Type:Article
Uncontrolled Keywords:pyrazoline, crystal structure, hydrogen bonding patterns
Subjects:Q Science > QD Chemistry
Divisions:Science
ID Code:86537
Deposited By: Narimah Nawil
Deposited On:30 Sep 2020 08:41
Last Modified:30 Sep 2020 08:41

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