Crystal structure of 3,4a, 7,7,10a-pentamethyl-3-vinyldodecahydro-1H-benzo[f]chromen-9-ol isolated from Sideritis perfoliata

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dc.authoridHokelek, Tuncer -- 0000-0002-8602-4382; demirtas, ibrahim -- 0000-0001-8946-647X; Erenler, Ramazan -- 0000-0002-0505-3190en_US
dc.contributor.authorCelik, Ismail
dc.contributor.authorErsanli, Cem Cuneyt
dc.contributor.authorKoseoglu, Rahmi
dc.contributor.authorAksit, Huseyin
dc.contributor.authorErenler, Ramazan
dc.contributor.authorDemirtas, Ibrahim
dc.contributor.authorAkkurt, Mehmet
dc.date.accessioned2019-07-27T12:10:23Z
dc.date.accessioned2019-07-28T09:44:42Z
dc.date.available2019-07-27T12:10:23Z
dc.date.available2019-07-28T09:44:42Z
dc.date.issued2016
dc.department[Celik, Ismail] Cumhuriyet Univ, Fac Sci, Dept Phys, TR-58140 Sivas, Turkey -- [Ersanli, Cem Cuneyt] Sinop Univ, Fac Arts & Sci, Dept Phys, TR-57010 Sinop, Turkey -- [Koseoglu, Rahmi -- Akkurt, Mehmet] Erciyes Univ, Fac Sci, Dept Phys, TR-38039 Kayseri, Turkey -- [Aksit, Huseyin -- Erenler, Ramazan] Gaziosmanpasa Univ, Fac Arts & Sci, Dept Chem, TR-60240 Tokat, Turkey -- [Demirtas, Ibrahim] Cankiri Karatekin Univ, Fac Nat Sci, Dept Chem, TR-18100 Cankiri, Turkeyen_US
dc.description.abstractThe asymmetric unit of the title compound, C20H34O2, contains two crystallographically independent molecules (1 and 2) with similar conformations. In both molecules, the cyclohexane rings adopt a chair conformation, while the oxane rings are also puckered. In the crystal, O-H center dot center dot center dot O hydrogen bonds connect adjacent molecules, forming C(6) helical chains located around a 21 screw axis and running along the crystallographic a axis. The packing of these chains is governed only by van der Waals interactions. Semi-empirical PM3 quantum chemical calculations are in a satisfactory agreement with the structural results of the X-ray structure analysis. The absolute structure was indeterminate in the present experiment.en_US
dc.identifier.doi10.1107/S2056989016013864en_US
dc.identifier.endpage+en_US
dc.identifier.issn2056-9890
dc.identifier.pmid27746923en_US
dc.identifier.scopus2-s2.0-84990854118en_US
dc.identifier.scopusqualityQ3
dc.identifier.startpage1380en_US
dc.identifier.urihttps://dx.doi.org/10.1107/S2056989016013864
dc.identifier.urihttps://hdl.handle.net/20.500.12418/7149
dc.identifier.volume72en_US
dc.identifier.wosWOS:000385460500006en_US
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.indekslendigikaynakPubMeden_US
dc.language.isoenen_US
dc.publisherINT UNION CRYSTALLOGRAPHYen_US
dc.relation.ispartofACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONSen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectcrystal structureen_US
dc.subjectcyclohexane ringen_US
dc.subjectsemi-empirical PM3 methoden_US
dc.subjectHOMOen_US
dc.subjectLUMOen_US
dc.titleCrystal structure of 3,4a, 7,7,10a-pentamethyl-3-vinyldodecahydro-1H-benzo[f]chromen-9-ol isolated from Sideritis perfoliataen_US
dc.typeArticleen_US

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