A simple access to hexahydropyrimidine from 1,3-diamine: synthesis and solid-state characterization.

1,3-bis((1H-1,2,4-triazol-1-yl)methyl)hexahydropyrimidine was readily prepared by cyclocondensation of propane-1,3-diamine with a mixture of (1H-1,2,4-triazol-1-yl)methanol and formaldehyde. The 1H- and 13C-NMR spectroscopic data of this ligand have been fully assigned and are consistent with the molecular structure. The crystalline structure of the compound was fully determined by single crystal X-ray diffraction at 150 K and at room temperature, together with the isobaric thermal expansion. Finally, during the first heating, DSC measurements showed no phase transition up to the melting temperature at 385.1 K (111.9 °C). [ABSTRACT FROM AUTHOR]