dc.contributor.author | Celik, Ismail | |
dc.contributor.author | Akkurt, Mehmet | |
dc.contributor.author | Aksit, Huseyin | |
dc.contributor.author | Erenler, Ramazan | |
dc.contributor.author | Garcia-Granda, Santiago | |
dc.date.accessioned | 2019-07-27T12:10:23Z | |
dc.date.accessioned | 2019-07-28T09:47:17Z | |
dc.date.available | 2019-07-27T12:10:23Z | |
dc.date.available | 2019-07-28T09:47:17Z | |
dc.date.issued | 2015 | |
dc.identifier.issn | 2056-9890 | |
dc.identifier.uri | https://dx.doi.org/10.1107/S2056989015019623 | |
dc.identifier.uri | https://hdl.handle.net/20.500.12418/7652 | |
dc.description | WOS: 000370762300147 | en_US |
dc.description | PubMed ID: 26870396 | en_US |
dc.description.abstract | In the molecule of title compound, C15H20O6, also known as cynarinin A, the cyclopentane ring having twist conformation and a gamma-lactone ring assuming an envelope conformation are trans-and cis-fused, respectively, to a cycloheptane ring adopting a twist-chair conformation. In the crystal, O-H center dot center dot center dot O hydrogen bonds link neighbouring molecules, forming a three-dimensional network. Theoretical calculations of the molecular structure using the CNDO approximation and MOPAC PM3 geometry optimization are in satisfactory agreement with the results of the X-ray structure analysis. | en_US |
dc.description.sponsorship | Cumhuriyet University [F-436] | en_US |
dc.description.sponsorship | This work was supported by the Scientific Research Project Fund of Cumhuriyet University under Project number F-436. | en_US |
dc.language.iso | eng | en_US |
dc.publisher | INT UNION CRYSTALLOGRAPHY | en_US |
dc.relation.isversionof | 10.1107/S2056989015019623 | en_US |
dc.rights | info:eu-repo/semantics/openAccess | en_US |
dc.subject | crystal structure | en_US |
dc.subject | cynarinin A | en_US |
dc.subject | Centaurea polypodiifolia | en_US |
dc.subject | theoretical investigation | en_US |
dc.subject | CNDO | en_US |
dc.subject | PM3 | en_US |
dc.subject | HOMO | en_US |
dc.subject | LUMO | en_US |
dc.title | Crystal structure and computational study of 3,4-dihydroxy-3-hydroxymethyl-9-methyl-6-methylidene-3a, 4,5,6,6a, 9,9a, 9b-octahydroazuleno[4,5-b]furan-2,8(3H,7H)-dione | en_US |
dc.type | article | en_US |
dc.relation.journal | ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS | en_US |
dc.contributor.department | [Celik, Ismail] Cumhuriyet Univ, Fac Arts & Sci, Dept Phys, TR-06532 Sivas, Turkey -- [Akkurt, Mehmet] Erciyes Univ, Fac Sci, Dept Phys, TR-38039 Kayseri, Turkey -- [Aksit, Huseyin -- Erenler, Ramazan] Gaziosmanpasa Univ, Fac Sci & Art, Dept Chem, TR-60240 Tokat, Turkey -- [Garcia-Granda, Santiago] Univ Oviedo, Fac Quim, Dept Quim Fis & Analit, E-33006 Oviedo, Asturias, Spain | en_US |
dc.contributor.authorID | Garcia-Granda, Santiago -- 0000-0002-2373-0247; Erenler, Ramazan -- 0000-0002-0505-3190 | en_US |
dc.identifier.volume | 71 | en_US |
dc.identifier.endpage | + | en_US |
dc.identifier.startpage | 1425 | en_US |
dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |