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The structure of 9-(3-bromo-6-chloro-2-hy-droxy-phen-yl)-10-(2-hy-droxy-ethyl)-3,6-diphenyl-3,4,5,6,7,9-hexa-hydro-2H-acridine-1,8-dione.

Antar A AbdelhamidFarouq E HawaizShaaban K MohamedJim Simpson
Published in: Acta crystallographica. Section E, Crystallographic communications (2018)
In the structure of the title compound C33H29BrClNO4, (I), the hexa-hydro-2H-acridine ring system has a hy-droxy-ethyl substituent on the N atom and a 3-bromo-6-chloro-2-hy-droxy-phenyl substituent on the central C atom at the 9-position. An unusual feature of the mol-ecule is that the substituents at the 3- and 5-positions of the outer cyclo-hexenone rings are phenyl rings rather than the more common dimethyl substituents. C atoms on both of the cyclo-hexenone rings are disordered over two sites. In the crystal structure, O-H⋯O, C-H⋯O and C-H⋯π(ring) hydrogen bonds combine with an Br-O and unusual C-Br⋯π(ring) halogen bonds to generate a three dimensional network with mol-ecules stacked along the a-axis direction.
Keyphrases
  • crystal structure
  • molecular dynamics
  • ionic liquid
  • machine learning
  • deep learning