Crystal structure and absolute configuration of preaustinoid A1

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Abstract

The absolute structure of the title compound preaustinoid A1 [systematic name: (5aR,7aS,8R,10S,12R,13aR,13bS)-methyl 10-hydroxy-5,5,7a,10,12,13b-hexamethyl-14-methylene-3,9,11-trioxohexadecahydro-8,12-methanocycloocta[3,4]benzo-[1,2-c]oxepine-8-carboxylate], C26H36O7, has been determined by resonant scattering using Cu Kα radiation [Flack parameter = 0.07 (15)]. The structure is consistent with that reported previously [Stierle et al. (2011). J. Nat. Prod. 74, 2272-2277], determined by detailed analysis of MS and NMR data. The molecule consists of a fused four-ring arrangement. The seven-membered oxepan-2-one ring has a chair conformation, as do the central cyclohexane rings, while the outer cyclohexa-1,3-dione ring has a boat conformation. In the crystal, molecules are linked via O-H···O hydrogen bonds, forming helical chains propagating along [100].

Original languageEnglish
Pages (from-to)o596-o597
JournalActa Crystallographica Section E: Crystallographic Communications
Volume71
DOIs
StatePublished - 2015

Keywords

  • Absolute configuration
  • Crystal structure
  • Helical chain
  • Hydrogen bonding
  • Meroterpene
  • Preaustinoid A1

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