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
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. (C) 2020 Elsevier B.V. All rights reserved.
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Título según WOS: | 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 |
Título según SCOPUS: | 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 |
Volumen: | 1210 |
Fecha de publicación: | 2020 |
Idioma: | English |
DOI: |
10.1016/j.molstruc.2020.128044 |
Notas: | ISI, SCOPUS |