Crystal structure of a hydrate of 1,3,5-substituted 2,4,6-trialkylbenzene bearing hydroxymethyl and pyridinylamino groups

The asymmetric unit of the title compound, (3,5-bis{[(4,6-dimethylpyridin-2-yl)amino]methyl}-2,4,6-triethylphenyl)methanol sesquihydrate, C 29 H 40 N 4 O·1.5H 2 O, 1 ·1.5H 2 O, contains two crystallographically independent molecules ( I and II ) and three water molecules [( 1 ) 2 (H 2 O) 3 ]. These components are connected by O—H...O and N—H...O hydrogen bonds to form a 2:3 complex. Within this structural unit, the three water molecules and one of the hydroxymethyl O atoms create a strongly distorted eight-membered R 4 3 (8) supramolecular synthon. In addition, the three water molecules form a structure unit that can be defined as a D 3 water cluster. In the crystal, neighbouring 2:3 complexes are linked by N—H...O and O—H...N hydrogen bonds into infinite strand-like aggregates extending along the a- axis direction. The pattern of non-covalent intermolecular bonding is completed by numerous C—H...π arene interactions. The crystal contains highly disordered solvent molecules that could not be refined to an acceptable level. Their contribution to the diffraction intensities was therefore removed using the BYPASS routine in OLEX2 , and these solvent molecules were excluded from the reported molecular weight and crystal density.