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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spelling oai:scielo:S0717-970720200003048652020-10-09CRYSTAL STRUCTURE, HIRSHFELD SURFACE ANALYSIS AND ENERGY FRAMEWORK STUDY OF THE NITRONE N-BENZYLIDENE-N-BUTYLAMINO-4-Β-PYRIDYL-N-OXIDEDelgado,Gerzon E.Mora,Asiloé J.Bahsas,AliKoustnetzov,Vladimir V.Chacón,CeciliaCisterna,JonathanCárdenas,AlejandroBrito,Iván Nitrone 1,3-dipolar cycloaddition X-ray crystal structure hydrogen bonds Hirshfeld 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.info:eu-repo/semantics/openAccessSociedad Chilena de QuímicaJournal of the Chilean Chemical Society v.65 n.3 20202020-09-01text/htmlhttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072020000304865en10.4067/s0717-97072020000204865
institution Scielo Chile
collection Scielo Chile
language English
topic Nitrone
1,3-dipolar cycloaddition
X-ray crystal structure
hydrogen bonds
Hirshfeld
spellingShingle Nitrone
1,3-dipolar cycloaddition
X-ray crystal structure
hydrogen bonds
Hirshfeld
Delgado,Gerzon E.
Mora,Asiloé J.
Bahsas,Ali
Koustnetzov,Vladimir V.
Chacón,Cecilia
Cisterna,Jonathan
Cárdenas,Alejandro
Brito,Iván
CRYSTAL STRUCTURE, HIRSHFELD SURFACE ANALYSIS AND ENERGY FRAMEWORK STUDY OF THE NITRONE N-BENZYLIDENE-N-BUTYLAMINO-4-Β-PYRIDYL-N-OXIDE
description 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.
author Delgado,Gerzon E.
Mora,Asiloé J.
Bahsas,Ali
Koustnetzov,Vladimir V.
Chacón,Cecilia
Cisterna,Jonathan
Cárdenas,Alejandro
Brito,Iván
author_facet Delgado,Gerzon E.
Mora,Asiloé J.
Bahsas,Ali
Koustnetzov,Vladimir V.
Chacón,Cecilia
Cisterna,Jonathan
Cárdenas,Alejandro
Brito,Iván
author_sort Delgado,Gerzon E.
title CRYSTAL STRUCTURE, HIRSHFELD SURFACE ANALYSIS AND ENERGY FRAMEWORK STUDY OF THE NITRONE N-BENZYLIDENE-N-BUTYLAMINO-4-Β-PYRIDYL-N-OXIDE
title_short CRYSTAL STRUCTURE, HIRSHFELD SURFACE ANALYSIS AND ENERGY FRAMEWORK STUDY OF THE NITRONE N-BENZYLIDENE-N-BUTYLAMINO-4-Β-PYRIDYL-N-OXIDE
title_full CRYSTAL STRUCTURE, HIRSHFELD SURFACE ANALYSIS AND ENERGY FRAMEWORK STUDY OF THE NITRONE N-BENZYLIDENE-N-BUTYLAMINO-4-Β-PYRIDYL-N-OXIDE
title_fullStr CRYSTAL STRUCTURE, HIRSHFELD SURFACE ANALYSIS AND ENERGY FRAMEWORK STUDY OF THE NITRONE N-BENZYLIDENE-N-BUTYLAMINO-4-Β-PYRIDYL-N-OXIDE
title_full_unstemmed CRYSTAL STRUCTURE, HIRSHFELD SURFACE ANALYSIS AND ENERGY FRAMEWORK STUDY OF THE NITRONE N-BENZYLIDENE-N-BUTYLAMINO-4-Β-PYRIDYL-N-OXIDE
title_sort crystal structure, hirshfeld surface analysis and energy framework study of the nitrone n-benzylidene-n-butylamino-4-Β-pyridyl-n-oxide
publisher Sociedad Chilena de Química
publishDate 2020
url http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072020000304865
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