Crystal and molecular structure of 2,3,5,6-tetrachloro-4-(methylthio)-benzonitrile

Abstract

The molecular and crystal structures of the title compound have been determined by three-dimensional X-ray diffraction methods from diffractometer data. Crystals are triclinic, space group P, with a= 7·559, b= 8·332, c= 8·912 (Å), α= 78·63°, β= 80·95°, and γ= 80·60°, and Z= 2. The structure was solved by Patterson and Fourier methods and refined by full-matrix least-squares techniques to R 3·6% for 2172 reflections. All atoms but those of the methyl group lie in the (2,1,0) planes of the crystal. The methylthio-group forms a dihedral angle of 87·1° with respect to the ring plane. The four C–Cl bond distances range between 1·717 and 1·725, C(sp²)–S is 1·763, S–CH₃ 1·826 Å, and C–S–C 102·0°.