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The crystal structure of 1-(2-iodo-benzo-yl)-4-(pyrimidin-2-yl)piperazine: a three-dimensional hydrogen-bonded framework, augmented by π-π stacking inter-actions and I⋯N halogen bonds.

Ninganayaka MaheshaHemmige S YathirajanTetsundo FuruyaTakashiro AkitsuChristopher Glidewell
Published in: Acta crystallographica. Section E, Crystallographic communications (2019)
In 1-(2-iodo-benzo-yl)-4-(pyrimidin-2-yl)piperazine, C15H15IN4O, the central piperazine ring adopts an almost perfect chair conformation with the pyrimidine substituent in an equatorial site. The planar amide unit makes a dihedral angle of 80.44 (7)° with the phenyl ring. A combination of C-H⋯O and C-H⋯π(arene) hydrogen bonds links the mol-ecules into a complex three-dimensional network structure, augmented by a π-π stacking inter-action and an I⋯N halogen bond, all involving different pairs of inversion-related mol-ecules. Comparisons are made with the structures of a number of related compounds.
Keyphrases
  • high resolution
  • magnetic resonance imaging
  • molecular dynamics simulations
  • computed tomography
  • mass spectrometry
  • transition metal
  • contrast enhanced