Crystal structure, Hirshfeld surface analysis and corrosion inhibition study of 3,6-bis-(pyridin-2-yl)-4-{[(3a S,5 S,5a R,8a R,8b S)-2,2,7,7-tetra-methyl-tetra-hydro-5 H-bis-[1,3]dioxolo[4,5- b:4',5'- d]pyran-5-yl)meth-oxy]meth-yl}pyridazine monohydrate

Abstract

In the title compound, C₂₇H₃₀N₄O₆·H₂O, the two dioxolo rings are in envelope conformations, while the pyran ring is in a twisted-boat conformation. The pyradizine ring is oriented at dihedral angles of 9.23 (6) and 12.98 (9)° with respect to the pyridine rings, while the dihedral angle between the two pyridine rings is 13.45 (10)°. In the crystal, O-H_water⋯O_pyran, O-H_water⋯O_{meth-oxy-meth-yl} and O-H_water⋯N_pyridazine hydrogen bonds link the mol-ecules into chains along [010]. In addition, weak C-H_dioxolo⋯O_dioxolo hydrogen bonds and a weak C-H_{meth-oxy-meth-yl}⋯π inter-action complete the three-dimensional structure. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯H (55.7%), H⋯C/C⋯H (14.6%), H⋯O/O⋯H (14.5%) and H⋯N/N⋯H (9.6%) inter-actions. Hydrogen-bonding and van der Waals inter-actions are the dominant inter-actions in the crystal packing. Electrochemical measurements are also reported.

Keywords: Hirshfeld surface; crystal structure; dioxolo; electrochemical measurements; pyridazine.