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Ethyl 10α-hy-droxy-4,9-dimethyl-14-oxo-3,8,15-trioxa-tetra-cyclo-[10.3.0.0 2,4 .0 7,9 ]penta-decane-13-spiro-5'-pyrazole-3'-carboxyl-ate.

Fatima OutaharMohamed MoumouEl Mostapha RakibAbdellah HanniouiMohamed SaadiLahcen El Ammari
Published in: IUCrData (2020)
The ten-membered ring in the title mol-ecule, C 25 H 29 ClN 2 O 7 , adopts an approximate chair-chair conformation, whereas the five-membered furan and pyrazole rings display envelope conformations. The mean plane of the furan ring is almost perpendicular to that of the pyrazole ring, as indicated by the dihedral angle between them of 86.45 (9)°. The pyrazole ring is slightly inclined to the plane of the attached phenyl ring, subtending a dihedral angle of 16.88 (8)°. The conformation of the mol-ecule is stabilized by six intra-molecular hydrogen bonds and crystal cohesion is ensured by five C-H⋯O hydrogen bonds, in addition to C-H⋯π inter-actions.
Keyphrases
  • molecular docking
  • molecular dynamics simulations
  • high resolution
  • crystal structure