Crystal structure and Hirshfeld-surface analysis of 1-(4-fluoro-phen-yl)-3,3-bis-(methyl-sulfan-yl)prop-2-en-1-one.

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作者:Mohan Kumar Thaluru M, Bhaskar Besagarahally L, Bhavya Papegowda, Divakara Thayamma R, Shankara Prasad Holehundi J, Yathirajan Hemmige S, Parkin Sean
The title compound, C(11)H(11)FOS(2), is a fluorinated chalcone derivative with potential applications in medicinal chemistry and functional materials. The mol-ecular structure includes a planar 4-fluoro-phenyl ring linked by a carbonyl group and an ethenyl spacer to an approximately planar bis-(methyl-sulfan-yl) moiety (r.m.s. deviations from planarity are 0.0106 and 0.0315†à , respectively). These planar groups are twisted relative to each other, subtending a dihedral angle of 32.23†(4)°. The crystal packing lacks classical hydrogen bonds or aromatic π-stacking, but mol-ecules are connected through weaker C-H⋯O and C-H⋯S contacts into layers parallel to the ab plane and tapes extending along the b-axis direction. The 4-fluoro-phenyl groups on adjacent tapes inter-digitate. Hirshfeld surface analysis shows that the majority (>90%) of inter-molecular contacts involve hydrogen atoms.

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