Conformation analysis of 1″,4″-Dispirocyclohexane-6,6'-bis(benzothiazoline): Combined IR, Raman, XRD and DFT approach.

The subject of the study is the structure and conformation of 1″,4″-Dispiro-cyclohexane-6,6'-bis(benzothiazoline), a dispiro compound that has a cyclohexyl ring flanked by two benzothiazoline rings on either side. Using single crystal X-ray diffraction measurements, Infra-red absorption, and Raman spectroscopy techniques, it is found that the central cyclohexyl ring assumes the chair conformation and the sulfur, nitrogen atoms in both the benzothiazole rings are in the trans configurations. The experimental findings are further corroborated by geometry optimization and frequency calculations at B3LYP/6-311++G** level of theory using Gaussian 09 suite of program.

2-Thio-ureido-1H-benzimidazol-3-ium chloride monohydrate.

In the title compound, C8H9N4S(+)·Cl(-)·H2O, the cation is approximately planar, with a dihedral angle of 7.71 (8)° between the mean planes of the benzo-imidazole ring system and the thio-urea unit. In the crystal, cations, anions and water molecules of crystallization are linked by O-H⋯Cl, N-H⋯O, N-H⋯Cl and N-H⋯S hydrogen bonds into a three-dimensional network.

2-Bromo-3-hy-droxy-6-methyl-pyridine.

In the title compound, C6H6BrNO, the Br atom is displaced from the pyridine ring mean plane by 0.0948 (3) Å, while the hydroxyl O atom and the methyl C atom are displaced by 0.0173 (19) and 0.