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

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Daoui S., Cinar E. B., El Kalai F., Saddik R., DEGE N., Karrouchi K., ...Daha Fazla

ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS, cilt.75, ss.1880-1887, 2019 (ESCI) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 75
  • Basım Tarihi: 2019
  • Doi Numarası: 10.1107/s2056989019015147
  • Dergi Adı: ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS
  • Derginin Tarandığı İndeksler: Emerging Sources Citation Index (ESCI), Scopus
  • Sayfa Sayıları: ss.1880-1887
  • Anahtar Kelimeler: crystal structure, dihydropyridazine, DFT, molecular electrostatic potential, pyridazine, thiophen, PYRIDAZINONE DERIVATIVES
  • Ondokuz Mayıs Üniversitesi Adresli: Evet

Özet

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.