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.authoridERSANLI, CEM CUNEYT/0000-0002-8113-5091
dc.authoridaksit, Huseyin/0000-0002-1509-851X
dc.authoriddemirtas, ibrahim/0000-0001-8946-647X
dc.authoridAkkurt, Mehmet/0000-0003-2421-0929
dc.authoridErenler, Ramazan/0000-0002-0505-3190
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.accessioned2025-03-23T19:32:10Z
dc.date.available2025-03-23T19:32:10Z
dc.date.issued2016
dc.departmentSinop Üniversitesi
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.
dc.identifier.doi10.1107/S2056989016013864
dc.identifier.endpage+
dc.identifier.issn2056-9890
dc.identifier.pmid27746923
dc.identifier.scopus2-s2.0-84990854118
dc.identifier.scopusqualityN/A
dc.identifier.startpage1380
dc.identifier.urihttps://doi.org/10.1107/S2056989016013864
dc.identifier.urihttps://hdl.handle.net/11486/5433
dc.identifier.volume72
dc.identifier.wosWOS:000385460500006
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.language.isoen
dc.publisherInt Union Crystallography
dc.relation.ispartofActa Crystallographica Section E-Crystallographic Communications
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.snmzKA_WOS_20250323
dc.subjectcrystal structure
dc.subjectcyclohexane ring
dc.subjectsemi-empirical PM3 method
dc.subjectHOMO
dc.subjectLUMO
dc.titleCrystal structure of 3,4a, 7,7,10a-pentamethyl-3-vinyldodecahydro-1H-benzo[f]chromen-9-ol isolated from Sideritis perfoliata
dc.typeArticle

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