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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

In the title compound, C(27)H(30)N(4)O(6)·H(2)O, 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 bet...

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Detalles Bibliográficos
Autores principales: Filali, Mouad, Elmsellem, Hicham, Hökelek, Tuncer, El-Ghayoury, Abdelkrim, Stetsiuk, Oleh, El Hadrami, El Mestafa, Ben-Tama, Abdessalam
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2019
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6690445/
https://www.ncbi.nlm.nih.gov/pubmed/31417786
http://dx.doi.org/10.1107/S2056989019009848
Descripción
Sumario:In the title compound, C(27)H(30)N(4)O(6)·H(2)O, 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(meth­oxy­meth­yl) and O—H(water)⋯N(pyridazine) hydrogen bonds link the mol­ecules into chains along [010]. In addition, weak C—H(dioxolo)⋯O(dioxolo) hydrogen bonds and a weak C—H(meth­oxy­meth­yl)⋯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.