Influence of supramolecular structure in the crystals on water/aromatic parallel alignment interactions

The parallel alignment interactions between water molecules and C-6-aryl groups in crystal structures and influence of supramolecular structures in crystals were studied by analyzing data in the Cambridge Structural Database (CSD). Analyses of crystal structures from the CSD reveal that the water/aromatic parallel alignment interactions, where the water molecule or one of its O-H bonds is parallel to the aromatic ring plane, are very frequent at large horizontal displacements. These orientations, observed in crystal structures, were compared with the results of ab initio calculations and explained by influence of supramolecular structures in crystals