Structure and conformation of 2,3,4-triphenyl-1-oxa-4-azabutadiene

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dc.contributor.authorGuner, V
dc.contributor.authorKabak, M
dc.contributor.authorElerman, Y
dc.date.accessioned2020-06-25T17:34:41Z
dc.date.available2020-06-25T17:34:41Z
dc.date.issued2000
dc.departmentKırıkkale Üniversitesi
dc.description.abstract2,3,4-triphenyl-1-oxa-4-azabutadine (C20H15NO) has been studied by X-ray analysis and AMI molecular orbital methods. It crystallises in the triclinic space group P-l with a = 9.414(3), b = 10.479(3), c = 8.385(2) Angstrom, alpha = 103.31(3)degrees beta = 97.10(3)degrees, gamma = 74.09(1)degrees, V = 772.5(4) Angstrom(3), Z = 2, D-c = 1.227 g cm(-3), and mu(MoK alpha) = 0.075 mm(-1) and F-000 = 300. The structure was solved by direct methods and refined to R = 0.043 for 2672 reflections [I > 2 sigma(1)]. The conformational analysis of the title compound were investigated by semi-empirical quantum mechanical AM1 calculations. The minimum conformation energies were calculated as a function of the three torsion angles theta(1)(O(1)C(7)C(8)N( 1)), theta(2)(C(8)N(1)C(IS)C(16)) and theta(3)(C(14)C(9)C(8)N(1)). The results are compared with the X-ray results. C=O and C=N groups are twisted about each other by 95.5(2)degrees. (C) 2000 Elsevier Science B.V. All rights reserved.en_US
dc.identifier.citationclosedAccessen_US
dc.identifier.doi10.1016/S0022-2860(00)00521-4
dc.identifier.endpage157en_US
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-0034632875
dc.identifier.scopusqualityQ1
dc.identifier.startpage151en_US
dc.identifier.urihttps://doi.org/10.1016/S0022-2860(00)00521-4
dc.identifier.urihttps://hdl.handle.net/20.500.12587/2847
dc.identifier.volume526en_US
dc.identifier.wosWOS:000088682600015
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.subjectx-rayen_US
dc.subjectAM1en_US
dc.subjectSchiff baseen_US
dc.subjectbenzil monoanilen_US
dc.subjectconformationen_US
dc.subject1-oxa-4-azabutadieneen_US
dc.titleStructure and conformation of 2,3,4-triphenyl-1-oxa-4-azabutadieneen_US
dc.typeArticle

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