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Synthesis and crystal structure of racemic ( R *, R *)-2,2'-(1,4-phenyl-ene)bis-(3-phenyl-2,3,5,6-tetra-hydro-4 H -1,3-thia-zin-4-one).

Hemant P YennawarJoseph J MedicaLee J Silverberg
Published in: Acta crystallographica. Section E, Crystallographic communications (2021)
In the racemic title compound, C 26 H 24 N 2 O 2 S 2 , one of the thia-zine rings shows a twisted boat conformation ( Q = 0.743 Å, θ = 92.1°) and the other a half-chair puckering ( Q = 0.669 Å, θ = 54.3°). The terminal phenyl rings are almost parallel to each other [dihedral angle 21.71 (10)°]. Both of these rings are orthogonal to the central phenyl ring, subtending a dihedral angle of about 78° in each case. The extended structure is consolidated by C-H⋯O and C-H⋯S hydrogen bonds as well as aromatic ring inter-actions of parallel-displaced and T-type. The mol-ecule has approximate C 2 local symmetry but this is not carried over to its three-dimensional structure or the inter-molecular inter-actions.
Keyphrases
  • high resolution
  • ionic liquid
  • molecular dynamics simulations
  • mass spectrometry
  • single molecule