Structure analyses of organic compounds using X-ray crystallographic techniques

An X-ray crystal structure determination of the cis 2-isopropyl-5-aminothiocarbonyl-1,3-dioxane was carried out in order to define the orientation of the sulfur atom with respect to the dioxane ring, and also to investigate the possible existence of intramolecular hydrogen bonding. A CAD-4 diffractometer with CuK sub alpha radiation and Ni filter was used and the intensities of 2143 independent reflections were measured. The heavy atom method was employed and the position of the sulfur atom was located from the Patterson map. The remaining atoms of the molecule were found from the electron density and difference electron density map. It was found that an intramolecular hydrogen bond is formed between the amino group and an oxygen of the ring.