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Synthesis, crystal structure and Hirshfeld surface analysis of 1-ferrocenylundecane-1,11-diol.

C John McAdamJim Simpson
Published in: Acta crystallographica. Section E, Crystallographic communications (2022)
The racemic title compound, [Fe(C 5 H 5 )(C 16 H 27 O 2 )], comprises an α,ω-diol-substituted undecyl chain with a ferrocenyl substituent at at one terminus. The alkane chain is inclined to the substituted ring of the ferrocene grouping by 84.22 (13)°. The ferrocene rings are almost eclipsed and parallel. The crystal structure features O-H⋯O and C-H⋯O hydrogen bonds and C-H⋯π contacts that stack the mol-ecules along the c- axis direction. A Hirshfeld surface analysis reveals that H⋯H inter-actions (83.2%) dominate the surface contacts.
Keyphrases
  • crystal structure
  • molecular docking