Login / Signup

Crystal structure, Hirshfeld surface analysis and DFT studies of 6-[(E)-2-(thio-phen-2-yl)ethenyl]-4,5-di-hydro-pyridazin-3(2H)-one.

Said DaouiEmine Berrin ÇınarFouad El KalaiRafik SaddikNecmi DegeKhalid KarrouchiNoureddine Benchat
Published in: Acta crystallographica. Section E, Crystallographic communications (2019)
In the title compound, C10H10N2OS, the five atoms of the thio-phene ring are essentially coplanar (r.m.s. deviation = 0.0037 Å) and the pyridazine ring is non-planar. In the crystal, pairs of N-H⋯O hydrogen bonds link the mol-ecules into dimers with an R 2 2(8) ring motif. The dimers are linked by C-H⋯O inter-actions, forming layers parallel to the bc plane. The theoretical geometric parameters are in good agreement with XRD results. The inter-molecular inter-actions 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⋯H (39.7%), C⋯H/H⋯C (17.3%) and O⋯H/H⋯O (16.8%) contacts.
Keyphrases
  • crystal structure
  • mass spectrometry