HOST-GUEST COMPOUNDS. X-RAY STRUCTURE, DIFFERENTIAL SCANNING CALORIMETRY, AND THERMOGRAVIMETRY OF METHANOL, ETHANOL, ISOPROPANOL, TERT-BUTANOL AND DIOXANE INCLUSION COMPOUNDS IN 7-BENZOYL-6-PHENYL-6,7-DIHYDRO-1-METHYL-3-METHYLTHIO-5H-1,2,4-TRIAZOLOTHIADIAZINIUM BROMIDE.

Article abstract of DOI:10.1016/S0040-4020(01)86017-8

The crystal structures 1a, 1*MeOH, 1b, 1*EtOH, 1c, 1*iPrOH and 1d, 1*2-tBuOH, 1 being 7-benzoyl-6-phenyl-6,7-dihydro-1-methyl-3-methylthio-5H-1,2,4-triazolo<3,4-b><1,3,4>thiadiazinium bromide, have been studied by X-ray diffraction.They crystallize in the space groups P2_1/c, P2_1/c, C2/c and P₁, respectively, the cell constants being: 11.8790(6), 15.1735(14), 12.6975(9) Angstroem, 90, 98.036(4), 90 deg for la; 11.9894(2), 15.2223(4), 13.0151(3) Angstroem, 90, 96.631(2), 90 deg for lb; 20.1583(6), 12.2180(3) 20.8012(6) Angstroem, 90, 105.017(2), 90 deg for lc; 12.2747(4), 14.0487(5), 10.1274(3) Angstroem, 94.861(2), 113.728(3), 90.087(3)deg for ld.The four cystals build up with units of "1*alcohol", quite similar in the four compounds.The host-guest packing schemes are also analyzed.The geometries, including the conformation, of the guest alcohols are compared with experimental and theoretical data from the literature.Some discrepances are observed, but the X-ray analysis of structures containing inclusion compounds, which are liquids at room temperature, seems to be a useful approach, within some stated limits, for studying such compounds.