Synthesis, crystal structure and theoretical characterization of (3R, 4R, 6S)-3,6-dihydroxy-1-menthene isolated from Echinophora tenuifolia

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dc.contributor.authorCelik, Ismail
dc.contributor.authorErsanli, Cem Cüneyt
dc.contributor.authorAkkurt, Mehmet
dc.contributor.authorAksit, Hüseyin
dc.contributor.authorErenler, Ramazan
dc.date.accessioned2024-10-26T17:54:27Z
dc.date.available2024-10-26T17:54:27Z
dc.date.issued2016
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractIn the title compound, C10H18O2, the cyclohexene ring adopts a half-chair conformation. In the crystal strcuture, weak intermolecular O—H··· O hydrogen bonds connect the adjacent molecules, forming edge-fused R23(8) ring motifs, into the hollow columns parallel to the b-axis direction. The crystal packing is governed only by van der Waals interactions. There is no further C—H···? and ?-? interactions. The H atom in one of two hydroxyl groups was found to be disordered over two sites. The occupancy factors of the two sites were refined to 0.52 (2) and 0.48 (2). Semi-empirical PM3 quantum chemical calculations are in satisfactory agreement with the results of the X-ray structure analysis. © 2016, Gazi University Eti Mahallesi. All rights reserved.
dc.identifier.endpage957
dc.identifier.issn2147-1762
dc.identifier.issue4
dc.identifier.scopus2-s2.0-85006741830
dc.identifier.scopusqualityQ3
dc.identifier.startpage953
dc.identifier.urihttps://hdl.handle.net/20.500.12418/27234
dc.identifier.volume29
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherGazi Universitesi
dc.relation.ispartofGazi University Journal of Science
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subject2-methyl-5-(propan-2-yl)cyclohex-2-ene-1, 4-diol; Crystal structure; Cyclohexene ring; HOMO and LUMO energy levels; Semi-empirical PM3 quantum chemical calculations
dc.titleSynthesis, crystal structure and theoretical characterization of (3R, 4R, 6S)-3,6-dihydroxy-1-menthene isolated from Echinophora tenuifolia
dc.typeArticle

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