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Crystal structure of (4bS,8aR)-1-isopropyl-4b,8,8-trimethyl-7-oxo-4b,7,8,8a,9,10-hexa-hydro-phenanthren-2-yl acetate.

Yassine LaamariMoulay Youssef Ait IttoAbdelkhalek RiahiSylviane ChevreuxAziz AuhmaniEl Mostafa Ketatni
Published in: Acta crystallographica. Section E, Crystallographic communications (2018)
The title compound, C22H28O3, was prepared by a direct acetyl-ation reaction of naturally occurring totarolenone. The mol-ecule contains three fused rings, which exhibit different conformations. The central ring has a half-chair conformation, while the non-aromatic oxo-substituted ring has a screw-boat conformation. In the crystal, mol-ecules are linked by C-H⋯O hydrogen bonds and C-H⋯π inter-actions, forming sheets parallel to the bc plane. The carbonyl O atoms and the C atom at the 6-position of the cyclo-hexene ring are each disordered over two sets of sites with major occupancy components of 0.63 (7) and 0.793 (14), respectively.
Keyphrases
  • molecular dynamics simulations
  • crystal structure
  • molecular docking
  • molecular dynamics
  • amino acid
  • electron transfer