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

Delgado, Gerzon E; Mora, Asiloé J.; Bahsas, Ali; Koustnetzov, Vladimir V.; Chacón, Cecilia; Cisterna, Jonathan; Cardenas, Alejandro; Brito, Ivan

dc.creator	Delgado, Gerzon E
dc.creator	Mora, Asiloé J.
dc.creator	Bahsas, Ali
dc.creator	Koustnetzov, Vladimir V.
dc.creator	Chacón, Cecilia
dc.creator	Cisterna, Jonathan
dc.creator	Cardenas, Alejandro
dc.creator	Brito, Ivan
dc.date	2020-09-10
dc.date.accessioned	2020-09-28T11:27:42Z
dc.date.available	2020-09-28T11:27:42Z
dc.identifier	http://www.jcchems.com/index.php/JCCHEMS/article/view/1457
dc.identifier.uri	https://revistaschilenas.uchile.cl/handle/2250/153694
dc.description	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.	en-US
dc.format	application/pdf
dc.language	eng
dc.publisher	Sociedad Chilena de Química	en-US
dc.relation	http://www.jcchems.com/index.php/JCCHEMS/article/view/1457/397
dc.rights	Copyright (c) 2020 SChQ	en-US
dc.rights	https://creativecommons.org/licenses/by-nc-sa/4.0	en-US
dc.source	Journal of the Chilean Chemical Society; Vol 65 No 3 (2020): Journal of the Chilean Chemical Society; 4865-4869	en-US
dc.source	0717-9707
dc.source	0717-9324
dc.subject	nitrone	en-US
dc.subject	1,3-dipolar cycloaddition	en-US
dc.subject	X-ray crystal structure	en-US
dc.subject	hydrogen bonds	en-US
dc.subject	Hirshfeld	en-US
dc.title	CRYSTAL STRUCTURE, HIRSHFELD SURFACE ANALYSIS AND ENERGY FRAMEWORK STUDY OF THE NITRONE N-BENZYLIDENE-N-BUTYLAMINO-4-Β-PYRIDYL-N-OXIDE	en-US
dc.type	info:eu-repo/semantics/article
dc.type	info:eu-repo/semantics/publishedVersion

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