Crystal structure, hirshfeld surface analysis and energy framework study of the nitrone n-benzylidene-n-butylamino-4-β-pyridyl-n-oxide
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) à , b= 9.035(1) à , c= 15.681(2) à . The crystalline structure is stabilized by weak C-H···O and C-H···Cg(Ï) 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(Ï) 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 |