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CRYSTAL STRUCTURE, HIRSHFELD SURFACE ANALYSIS AND ENERGY FRAMEWORK STUDY OF THE NITRONE N-BENZYLIDENE-N-BUTYLAMINO-4-Β-PYRIDYL-N-OXIDE

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ID Minciencias: ART-0000009989-24654
Ranking: ART-ART_B

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(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.

Tópico:

Structural and Chemical Analysis of Organic and Inorganic Compounds

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Citations: 3
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Información de la Fuente:

SCImago Journal & Country Rank
FuenteJournal of the Chilean Chemical Society
Cuartil año de publicaciónNo disponible
Volumen65
Issue3
Páginas4865 - 4869
pISSNNo disponible
ISSN0717-9707

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