Crystal structure, Hirshfeld surface analysis and corrosion inhibition study of 3,6-bis(pyridin-2-yl)-4-{[(3aS,5aR,8aR,8bS)-2,2,7,7-tetrametbyltetra-hydro-5H-bis[1,3]dioxolo[4,5-b:4 ',5 '-d]pyran-5-yl)-methoxy]methyl}pyriaazine monohydrate

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Filali M., Elmsellem H., HÖKELEK T., El-Ghayoury A., Stetsiuk O., El Hadrami E. M., ...Daha Fazla

ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS, cilt.75, ss.1169-1182, 2019 (ESCI, Scopus)

Özet

In the title compound, C27H30N4O6 center dot 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)degrees with respect to the pyridine rings, while the dihedral angle between the two pyridine rings is 13.45 (10)degrees. In the crystal, O-H-water center dot center dot center dot O-pyran, O-H-water center dot center dot center dot O-methoxymethyl and O-H-water center dot center dot center dot N-pyridazine hydrogen bonds link the molecules into chains along [010]. In addition, weak C-H-dioxolo center dot center dot center dot O-dioxolo hydrogen bonds and a weak C-H-methoxymethyl center dot center dot center dot pi 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 center dot center dot center dot H (55.7%), H center dot center dot center dot C/C center dot center dot center dot H (14.6%), H center dot center dot center dot O/O center dot center dot center dot H (14.5%) and H center dot center dot center dot N/N center dot center dot center dot H (9.6%) interactions. Hydrogen-bonding and van der Waals interactions are the dominant interactions in the crystal packing. Electrochemical measurements are also reported.