Title of article :
Crystal structure, Hirshfeld surface analysis and corrosion inhibition study of 3,6-bis(pyridin-2-yl)-4-{[(3aS,5S,5aR,8aR,8bS)-2,2,7,7-tetramethyltetrahydro-5H-bis[1,3]dioxolo[4,5-b:4′,5′-d]pyran-5-yl)methoxy]methyl}pyridazine monohydrate
Author/Authors :
Filali, Mouad Laboratoire de Chimie Organique Appliquée - Université Sidi Mohamed Ben Abdallah - Faculté des Sciences et Techniques, Morocco , Elmsellem, Hicham Laboratoire de Chimie Analytique Appliquée - Matériaux et Environnement (LC2AME), Morocco , Hökelek, Tuncer Department of Physics - Hacettepe University, Turkey , El-Ghayoury, Abdelkrim Laboratoire MOLTECH-Anjou - UMR 6200, CNRS, France , Stetsiuk, Oleh Laboratoire MOLTECH-Anjou - UMR 6200, CNRS, France , El Hadrami, El Mestafa Laboratoire de Chimie Organique Appliquée - Université Sidi Mohamed Ben Abdallah - Faculté des Sciences et Techniques, Morocco , Ben-Tama, Abdessalam Laboratoire de Chimie Organique Appliquée - Université Sidi Mohamed Ben Abdallah - Faculté des Sciences et Techniques, Morocco
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—Hwater⋯Opyran, O—Hwater⋯Omethoxymethyl and O—Hwater⋯Npyridazine hydrogen bonds link the molecules into chains along [010]. In addition, weak C—Hdioxolo⋯Odioxolo hydrogen bonds and a weak C—Hmethoxymethyl⋯π interaction 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%) interactions. Hydrogen-bonding and van der Waals interactions are the dominant interactions in the crystal packing. Electrochemical measurements are also reported.
Keywords :
crystal structure , pyridazine , dioxolo , Hirshfeld surface , electrochemical measurements
Journal title :
Acta Crystallographica Section E: Crystallographic Communications