Structure of an eight-membered CN4S3 ring with the shortest known transannual s...s contact

Abstract

7-tert-Butyl-3-chloro- 1,3,5,2,4,6,8-trithiatetrazocine, CsH9C1N4S 3, Mr= 256"8, tetragonal, P42/n, a = 17.856 (2), c = 6.646 (1) A, V = 2118.9 (8)/k 3, z=8, Dx= 1.61gcm -3, 2(MoKa)=0.71073A, # =8.9cm -1, F(000)=1056, T=294K, final R= 0.049 for 1201 reflections. The molecule has a folded butterfly structure, with almost planar SNCNS and SNSNS fragments, and the C1 atom is endo. The transannular S-S contact is 2.378 (2)A, the shortest such distance in any thiazyl compound.