Crystal structure, Hirshfeld surface analysis and DFT studies of 6-[(E)-2-(thiophen-2-yl)etnenyl]-4,5-dihydropyridazin-3(2H)-one

Abstract

In the title compound, C10H10N2OS, the five atoms of the thiophene ring are essentially coplanar (r.m.s. deviation = 0.0037 angstrom) and the pyridazine ring is nonplanar. In the crystal, pairs of N-H center dot center dot center dot O hydrogen bonds link the molecules into dimers with an R-2(2)(8) ring motif. The dimers are linked by C-H center dot center dot center dot O interactions, forming layers parallel to the be plane. The theoretical geometric parameters are in good agreement with XRD results. The intermolecular interactions were investigated using a Hirshfeld surface analysis and two-dimensional fingerprint plots. The Hirshfeld surface analysis of the title compound suggests that the most significant contributions to the crystal packing are by H center dot center dot center dot H (39.7%), C center dot center dot center dot H/H center dot center dot center dot C (17.3%) and O center dot center dot center dot H/H center dot center dot center dot O (16.8%) contacts.