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

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

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) inte...

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Autores principales: Delgado,Gerzon E., Mora,Asiloé J., Bahsas,Ali, Koustnetzov,Vladimir V., Chacón,Cecilia, Cisterna,Jonathan, Cárdenas,Alejandro, Brito,Iván
Lenguaje:English
Publicado: Sociedad Chilena de Química 2020
Materias:
Nitrone
1,3-dipolar cycloaddition
X-ray crystal structure
hydrogen bonds
Hirshfeld
Acceso en línea:http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072020000304865
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Sumario: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.

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