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

Acta Crystallographica Section E: Crystallographic Communications

Akş¹  Akkurt, M.²  .²  dz  elik, Í⁴  it, H.⁶  a-Granda, S.⁷  Erenler, R.⁹  Garcí^1,10 

[1] Departamento QuíDepartment of Chemistry, Faculty of Science and Art, Gaziosmanpasa University, 60240 Tokat, Turkey;Department of Physics, Faculty of Arts and Sciences, Cumhuriyet University, 06532 Sivas, Turkey;Department of Physics, Faculty of Sciences, Erciyes University, 38039 Kayseri, Turkey;a, 8, 33006 Oviedo (Asturias), Spain;mica Fímica, Universidad Oviedo, C/ Julián Claverísica y Analítica, Facultad de Quí

关键词: CRYSTAL STRUCTURE;    CYNARININ A;    CENTAUREA POLYPODIIFOLIA;    THEORETICAL INVESTIGATION;    CNDO;    PM3;    HOMO;    LUMO;   

DOI  :  10.1107/S2056989015019623

学科分类：数学（综合）

来源: International Union of Crystallography

【 摘 要 】

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.

【 授权许可】

CC BY