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

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.

Crystal structure, Hirshfeld surface analysis and interaction energy and DFT studies of 4-[(prop-2-en-1-yloxy)methyl]-3,6-bis(pyridin-2-yl)pyridazine

“…3,6-Di(pyridin-2-yl)pyridazine and its derivatives are aromatic heterocyclic organic compounds. The syntheses of 3,6-di(pyridin-2-yl)pyridazine and its derivatives based on polyheterocycles have attracted considerable attention from pharmacists in the last few decades as they function as important pharmacophores in medicinal chemistry and pharmacology (Filali et al, 2019). 5-[3,6-Di(pyridin-2-yl)pyridazine-4-yl]-2 0 -deoxyuridine-5 0 -O-triphosphate can be used as a potential substrate for fluorescence detection and imaging of DNA (Kore et al, 2015).…”

“…It is a bidentate chelate ligand popular in coordination chemistry and complexes of a wide range of metals, including iridium and palladium (Tsukada et al, 2001). As a continuation of our research work devoted to the development of 3,6-di(pyridin-2-yl)pyridazine derivatives (Filali et al, 2019), we report herein the synthesis and the molecular and crystal structures along with the Hirshfeld ISSN 2056-9890 surface analysis and the intermolecular interaction energies and density functional theory (DFT) calculations for 4-[(prop-2-en-1-yloxy)methyl]-3,6-bis(pyridin-2-yl)pyridazine.…”