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

ABSTRACT: The synthesis and crystal structure of the title compound, C₁₂H₁₆FNO₃S, 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.

SUBMITTER: Geetha D 

PROVIDER: S-EPMC10162089 | biostudies-literature | 2023 Apr

REPOSITORIES: biostudies-literature