Synthesis and structural characterization of 3-[1-[4-(2-methylpropyl)phenyl] ethyl]-6-(4-fluorophenyl)-1,2,4-triazolo[3,4-b]-1,3,4-thiadiazole

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dc.authoridGundogdu, Gulsum / 0000-0003-2380-7942
dc.contributor.authorGündoğdu, Gülsüm
dc.contributor.authorKarayel, Arzu
dc.contributor.authorPen Aytaç, Sevim
dc.contributor.authorTozkoparan, Birsen
dc.contributor.authorKaynak, Filiz Betül
dc.date.accessioned2021-11-01T15:02:03Z
dc.date.available2021-11-01T15:02:03Z
dc.date.issued2019
dc.department[Belirlenecek]
dc.description.abstract3-[1-[4-(2-Methylpropyephenyl] ethyl]-6-(4-fluorophenyl)-1,2,4-triazolo [3,4-b] -1,3,4-thiadiazole (C21H21FN4S) has been synthesized as a member of a series of triazolothiadiazoles having NSAIDs moieties with cytotoxic activity. The crystal structure of this new compound has been solved and refined using conventional laboratory X-ray powder diffraction data and optimized using density functional techniques. The final structure solution was achieved by Rietveld refinement using soft restraints on all non-H atom bond lengths and angles. This compound crystallizes in P (1) over bar space group, with the unit cell parameters a= 5.5880(4) angstrom, b = 9.3074(7) angstrom, c = 19.497(4) angstrom, alpha= 99.311 (10)degrees, beta= 91.925(9)degrees, gamma= 98.199(6)degrees, and V= 988.8(2) angstrom(3). To complement and verify the structure solution of the compound, the density functional theory (DFT) calculations were performed by using the local density approximation and the generalized gradient approximation for exchange-correlation energy. In order to see the effect of the van der Waals interactions on the electronic structure, the relevant structure was also optimized with B3LYP-D2, PBE-D2, and optB88-vdW functionals. The refined crystal structure was confirmed by the DFT calculations. The best agreement with the experimental structure was achieved by optB88-vdW functional. (C) 2019 International Centre for Diffraction Data.
dc.description.sponsorshipScientific and Technological Research Council of Turkey (TUBITAK)Turkiye Bilimsel ve Teknolojik Arastirma Kurumu (TUBITAK); Hacettepe University Research CenterHacettepe University [9460, FHD-2016-9460]en_US
dc.description.sponsorshipFinancial support to Gulsum Gundogdu from The Scientific and Technological Research Council of Turkey (TUBITAK) is gratefully acknowledged (2214-A one-year international research grant during PhD). She is indebted to Professor Hermann Gies and his work group for Crystal Chemistry from the Ruhr University Bochum, Institute for Geology, Mineralogy and Geophysics, Department of Crystallography, for hosting her during the period of one year. The authors thank also to Hacettepe University Research Center to purchase the TOPAS Academic program (Project ID: 9460, FHD-2016-9460). The numerical calculations reported in this paper were fully performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRUBA resources).en_US
dc.identifier.doi10.1017/S0885715619000654
dc.identifier.endpage330en_US
dc.identifier.issn0885-7156
dc.identifier.issn1945-7413
dc.identifier.issue4en_US
dc.identifier.scopus2-s2.0-85072128921
dc.identifier.scopusqualityQ4
dc.identifier.startpage325en_US
dc.identifier.urihttps://doi.org/10.1017/S0885715619000654
dc.identifier.urihttps://hdl.handle.net/11491/6826
dc.identifier.volume34en_US
dc.identifier.wosWOS:000500163500006
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.institutionauthorKarayel, Arzu
dc.language.isoen
dc.publisherCambridge Univ Press
dc.relation.ispartofPowder Diffraction
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subject1,2,4-triazolo[3,4-b]-1,3,4-thiadiazole derivativesen_US
dc.subjectlaboratory X-ray powder diffractionen_US
dc.subjectRietveld refinementen_US
dc.subjectcrystal structureen_US
dc.subjectDFTen_US
dc.titleSynthesis and structural characterization of 3-[1-[4-(2-methylpropyl)phenyl] ethyl]-6-(4-fluorophenyl)-1,2,4-triazolo[3,4-b]-1,3,4-thiadiazole
dc.typeArticle

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