Crystal structure, spectroscopic studies and conformational analyses of 5-chloro-6-nitro-2-cyclohexylmethylbenzoxazole

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dc.contributor.authorÜnver, H.
dc.contributor.authorArpaci, O.T.
dc.contributor.authorZengin, D.M.
dc.contributor.authorDurlu, T.N.
dc.date.accessioned2020-06-25T17:35:03Z
dc.date.available2020-06-25T17:35:03Z
dc.date.issued2002
dc.departmentKırıkkale Üniversitesi
dc.descriptionUnver, Huseyin/0000-0003-3968-4385; temiz arpaci, ozlem/0000-0001-6221-5347
dc.description.abstract5-Chloro-6-nitro-2-cyclohexylmethylbenzoxazole (1) (C14H15O3N2Cl) has been studied by using an elemental analysis, IR, 5-Chloro-6-nitro-2-cyclohexylmethylbenzoxazole (1) ( H-1 NMR, X-ray analysis and AMI semi-empirical quantum mechanical methods. It crystallizes in the monoclinic space group P2(1)/c with a = 8.6844(1), b = 5.7169(1), c = 28.8156(1) Angstrom, beta = 92.063(1)degrees, V= 1429.70(3) Angstrom(3), Z = 4, D-c 1.369 g cm(-3), mu(Mo K-alpha) = 0.276 mm(-1) and F(000) = 616. The structure was solved by direct methods and refined to R = 0.0542 for 953 reflections [I > 2sigma-(I)]. The title compound is not planar. Minimum energy conformations from AM1 were calculated as a function of theta(1)(O1-C7-C8-C9), theta(2)(N2-C7-C8-C9), theta3(C7-C8-C9-C10) and theta4(C7-C8-C9-C14) varied every 5degrees. The optimized geometry of the crystal structure corresponding to the non-planar conformation is the most stable conformation in all calculations. (C) 2002 Elsevier Science B.V. All rights reserved.en_US
dc.identifier.citationclosedAccessen_US
dc.identifier.doi10.1016/S0022-2860(01)00975-9
dc.identifier.endpage212en_US
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.issue1-3en_US
dc.identifier.scopus2-s2.0-0037198466
dc.identifier.scopusqualityQ1
dc.identifier.startpage205en_US
dc.identifier.urihttps://doi.org/10.1016/S0022-2860(01)00975-9
dc.identifier.urihttps://hdl.handle.net/20.500.12587/3002
dc.identifier.volume609en_US
dc.identifier.wosWOS:000174845700025
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier Science Bven_US
dc.relation.ispartofJournal Of Molecular Structure
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectcrystal structureen_US
dc.subjectspectroscopyen_US
dc.subjectantibacterialen_US
dc.subjectantifungalen_US
dc.subjectconformation analysesen_US
dc.titleCrystal structure, spectroscopic studies and conformational analyses of 5-chloro-6-nitro-2-cyclohexylmethylbenzoxazoleen_US
dc.typeArticle

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