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
| Autor: | Ísmail Çelik, Mehmet Akkurt, Hüseyin Akşit, Ramazan Erenler, Santiago García-Granda |
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| Jazyk: | angličtina |
| Rok vydání: | 2015 |
| Předmět: | |
| Zdroj: | Acta Crystallographica Section E: Crystallographic Communications, Vol 71, Iss 12, Pp 1425-1428 (2015) |
| Druh dokumentu: | article |
| ISSN: | 2056-9890 20569890 |
| DOI: | 10.1107/S2056989015019623 |
| Popis: | In the molecule of title compound, C15H20O6, also known as cynarinin A, the cyclopentane ring having twist conformation and a γ-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...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. |
| Databáze: | Directory of Open Access Journals |
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