Crystal and molecular structure of trans-3-p-tolylthiocinnamic acid

Abstract

The crystal structure of trans-3-p-tolylthiocinnamic acid has been determined by X-ray diffraction methods and refined by full-matrix least-squares procedures. The monoclinic unit cell (space group P2₁/c) has dimensions a= 8·113, b= 10·822, c= 16·352 Å, β= 98·15° for Z= 4. The molecular structure shows that the base-catalysed addition of p-toluenethiol to phenylpropiolic acid occurs with a predominantly trans stereochemistry. The molecules in the crystal occurs as dimers being hydrogen bonded via the acid groups.