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

Liew S.-M.; Jamalis J.

Abstract

The pyrazoline compound 1-(3-(4-iodophenyl)-5-(3-methylthiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl)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) Å, b = 5.1216(3) Å, c = 26.2639(14) Å, β = 105.767(5)°, V = 3292.2(3) Å3. The crystal packing is dominated by cohesive weak C⋯H···π 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.

Más información

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
Título de la Revista: Journal of Molecular Structure
Volumen: 1210
Editorial: Elsevier B.V.
Fecha de publicación: 2020
Idioma: English
DOI:

10.1016/j.molstruc.2020.128044

Notas: ISI, SCOPUS