Crystal structure, hirshfeld surface analysis and energy framework study of the nitrone n-benzylidene-n-butylamino-4-β-pyridyl-n-oxide

Delgado G.E.; Mora A.J.; Bahsas A.; Koustnetzov V.V.; Chacón C.; Cisterna J.; Cárdenas A.; Brito I.

Keywords: ray crystal structure, 1; 3, dipolar cycloaddition; Hirshfeld; Hydrogen bonds; Nitrone; X

Abstract

The title compound, C16H16N2O, a potential antiparasitic agent, crystallizes in the orthorhombic Pca21 space group with unit cell parameters a= 9.912(1) Å, b= 9.035(1) Å, c= 15.681(2) Å. The crystalline structure is stabilized by weak C-H···O and C-H···Cg(π) interactions among neighboring molecules producing an efficient packing with 66.0% of occupied space. The C-H···O hydrogen bond keeps the molecules linked into supramolecular chains propagating along the a axis direction with a graph-set notation C(4), which are reinforced by C-H···Cg(π) interactions. Hirshfeld surface analysis of the intermolecular contacts reveal that the most important contributions for the crystal packing are from H··H (55.2%) and H··C/C··H (27.1%) interactions. Energy framework calculations suggest that the contacts formed between molecules are slightly dispersive in nature.

Más información

Título según SCOPUS: Crystal structure, hirshfeld surface analysis and energy framework study of the nitrone n-benzylidene-n-butylamino-4-β-pyridyl-n-oxide
Título de la Revista: Journal of the Chilean Chemical Society
Volumen: 65
Número: 3
Editorial: Sociedad Chilena De Quimica
Fecha de publicación: 2020
Página de inicio: 4865
Página final: 4869
Idioma: English
DOI:

10.4067/s0717-97072020000204865

Notas: SCOPUS