Functionalized 4-hydroxy coumarins: Novel synthesis, crystal structure and DFT calculations

Stefanou, V; Matiadis, D; Melagraki, G; Afantitis, A; Athanasellis, G; Igglessi-Markopoulou, O; McKee, V; Markopoulos, J

dc.contributor.author	Stefanou, V	en
dc.contributor.author	Matiadis, D	en
dc.contributor.author	Melagraki, G	en
dc.contributor.author	Afantitis, A	en
dc.contributor.author	Athanasellis, G	en
dc.contributor.author	Igglessi-Markopoulou, O	en
dc.contributor.author	McKee, V	en
dc.contributor.author	Markopoulos, J	en
dc.date.accessioned	2014-03-01T01:35:45Z
dc.date.available	2014-03-01T01:35:45Z
dc.date.issued	2011	en
dc.identifier.issn	1420-3049	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/21179
dc.subject	β,β'-dicarbonyl system	en
dc.subject	C-acylation	en
dc.subject	Coumarins	en
dc.subject	Cyclization	en
dc.subject	DFT	en
dc.subject	N-hydrocysuccinimide ester	en
dc.subject.classification	Chemistry, Organic	en
dc.subject.other	coumarin derivative	en
dc.subject.other	article	en
dc.subject.other	chemical structure	en
dc.subject.other	chemistry	en
dc.subject.other	nuclear magnetic resonance spectroscopy	en
dc.subject.other	quantum theory	en
dc.subject.other	synthesis	en
dc.subject.other	X ray crystallography	en
dc.subject.other	Coumarins	en
dc.subject.other	Crystallography, X-Ray	en
dc.subject.other	Magnetic Resonance Spectroscopy	en
dc.subject.other	Models, Molecular	en
dc.subject.other	Molecular Structure	en
dc.subject.other	Quantum Theory	en
dc.title	Functionalized 4-hydroxy coumarins: Novel synthesis, crystal structure and DFT calculations	en
heal.type	journalArticle	en
heal.identifier.primary	10.3390/molecules16010384	en
heal.identifier.secondary	http://dx.doi.org/10.3390/molecules16010384	en
heal.language	English	en
heal.publicationDate	2011	en
heal.abstract	A novel short-step methodology for the synthesis in good yields of functionalized coumarins has been developed starting from an activated precursor, the N-hydroxysuccinimide ester of O-acetylsalicylic acid. The procedure is based on a tandem C-acylation-cyclization process under mild reaction conditions. The structure of 3-methoxycarbonyl-4-hydroxy coumarin has been established by X-ray diffraction analysis and its geometry was compared with optimized parameters by means of DFT calculations. © 2010 by the authors.	en
heal.publisher	MDPI AG	en
heal.journalName	Molecules	en
dc.identifier.doi	10.3390/molecules16010384	en
dc.identifier.isi	ISI:000286596400027	en
dc.identifier.volume	16	en
dc.identifier.issue	1	en
dc.identifier.spage	384	en
dc.identifier.epage	402	en