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Crystal structure and computational study of 3,4-dihy-droxy-3-hy-droxy-methyl-9-methyl-6-methyl-idene-3a,4,5,6,6a,9,9a,9b-octa-hydro-azuleno[4,5-b]furan-2,8(3H,7H)-dione.

ABSTRACT: In the mol-ecule of title compound, C15H20O6, also known as cynarinin A, the cyclo-pentane ring having twist conformation and a ?-lactone ring assuming an envelope conformation are trans- and cis-fused, respectively, to a cyclo-heptane ring adopting a twist-chair conformation. In the crystal, O-H?O hydrogen bonds link neighbouring mol-ecules, forming a three-dimensional network. Theoretical calculations of the mol-ecular structure using the CNDO approximation and MOPAC PM3 geometry optimization are in satisfactory agreement with the results of the X-ray structure analysis.

SUBMITTER: Celik I 

PROVIDER: S-EPMC4719805 | biostudies-other | 2015 Dec

REPOSITORIES: biostudies-other

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Crystal structure and computational study of 3,4-dihy-droxy-3-hy-droxy-methyl-9-methyl-6-methyl-idene-3a,4,5,6,6a,9,9a,9b-octa-hydro-azuleno[4,5-b]furan-2,8(3H,7H)-dione.

Çelik Ísmail Í   Akkurt Mehmet M   Akşit Hüseyin H   Erenler Ramazan R   García-Granda Santiago S  

Acta crystallographica. Section E, Crystallographic communications 20151104 Pt 12

In the mol-ecule of title compound, C15H20O6, also known as cynarinin A, the cyclo-pentane ring having twist conformation and a γ-lactone ring assuming an envelope conformation are trans- and cis-fused, respectively, to a cyclo-heptane ring adopting a twist-chair conformation. In the crystal, O-H⋯O hydrogen bonds link neighbouring mol-ecules, forming a three-dimensional network. Theoretical calculations of the mol-ecular structure using the CNDO approximation and MOPAC PM3 geometry optimization  ...[more]

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