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Synthesis, crystal structure and Hirshfeld surface analysis of N -(4-fluoro-phen-yl)- N -isopropyl-2-(methyl-sulfon-yl)acetamide.

Doreswamy GeethaHaleyur G Anil KumarThaluru M Mohan KumarGejjalagere R SrinivasaYeriyur B BasavarajuHemmige S YathirajanSean R Parkin
Published in: Acta crystallographica. Section E, Crystallographic communications (2023)
The synthesis and crystal structure of the title compound, C 12 H 16 FNO 3 S, which is related to the herbicide flufenacet, are presented. The dihedral angle between the amide group and the fluorinated benzene ring is 87.30 (5)° and the N-C-C-S torsion angle defining the orientation of the methyl-sulfonyl substituent relative to the amide group is 106.91 (11)°. In the crystal, inversion-related mol-ecules form dimers as a result of pairwise C-H⋯O hydrogen bonds, which appear to be reinforced by short O⋯π contacts [O⋯ Cg = 3.0643 (11) Å]. A Hirshfeld surface analysis was used to qu-antify the various types of inter-molecular contacts, which are dominated by H atoms.
Keyphrases
  • crystal structure
  • high resolution
  • positron emission tomography
  • magnetic resonance imaging
  • contrast enhanced
  • single molecule
  • mass spectrometry
  • magnetic resonance
  • pet ct
  • transition metal