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

• Autores: Gerzon E. Delgado, Asiloé J. Mora, Alí Bahsas B., Vladimir V. Koustnetzov, Cecilia Chacón, Jonathan Cisterna, Alejandro Cárdenas, Iván Brito
• Localización: Journal of the Chilean Chemical Society (Boletín de la Sociedad Chilena de Química), ISSN-e 0717-6309, ISSN 0366-1644, Vol. 65, Nº. 3, 2020, págs. 4865-4869
• Idioma: inglés
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• Resumen

  • 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.