Stereochemical investigations of heterocyclic compounds. Part 4. Crystal and molecular structure of 3-chloro-5-cyclohexylamino-1-di-isopropylamino-1H-1,2,4,6-thia(IV)triazine

Abstract

The structure of the title compound has been established by X-ray crystallography from diffractometer data. Crystals are monoclinic, space group P2₁, cell dimensions a= 12.730(3). b= 12.085(3). c= 13.369(4), β= 115.91(2)°, Z= 4 (i.e. two molecules in the asymmetric unit). The structure was solved by direct methods and refined by leastsquares calculations to R 0.050 for the total 2 363 reflections. The thia(IV)triazine ring in both symmetry-independent molecules (A) and (B) is clearly nonplanar. The S^IV atom situated at the top of a distorted trigonal pyramid makes three different S–N bonds (mean for each type : 1.669. 1.640, and 1.621 Å). Their mean (1.643 Å) agrees with the means of reported values.