Crystal structure, Hirshfeld surface analysis and inter-action energy and DFT studies of 4-[(prop-2-en-1-yl-oxy)meth-yl]-3,6-bis-(pyridin-2-yl)pyridazine.

ABSTRACT: The title compound, C₁₈H₁₆N₄O, consists of a 3,6-bis-(pyridin-2-yl)pyridazine moiety linked to a 4-[(prop-2-en-1-yl-oxy)meth-yl] group. The pyridine-2-yl rings are oriented at a dihedral angle of 17.34 (4)° and are rotated slightly out of the plane of the pyridazine ring. In the crystal, C-H_Pyrd⋯N_Pyrdz (Pyrd = pyridine and Pyrdz = pyridazine) hydrogen bonds and C-H_Prp-oxy⋯π (Prp-oxy = prop-2-en-1-yl-oxy) inter-actions link the mol-ecules, forming deeply corrugated layers approximately parallel to the bc plane and stacked along the a-axis direction. Hirshfeld surface analysis indicates that the most important contributions for the crystal packing are from H⋯H (48.5%), H⋯C/C⋯H (26.0%) and H⋯N/N⋯H (17.1%) contacts

SUBMITTER: Filali M 

PROVIDER: S-EPMC6727048 | biostudies-literature | 2019 Sep

REPOSITORIES: biostudies-literature