Crystal structure, DFT and MEP study of (E)-2-[(2-hydroxy-5-methoxybenzylidene)amino]benzonitrile

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Faizi M. S. H., DEGE N., Cicek C., Ağar E., Fritsky I. O.

ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS, cilt.75, ss.987-997, 2019 (ESCI) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 75
  • Basım Tarihi: 2019
  • Doi Numarası: 10.1107/s2056989019008077
  • Dergi Adı: ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS
  • Derginin Tarandığı İndeksler: Emerging Sources Citation Index (ESCI), Scopus
  • Sayfa Sayıları: ss.987-997
  • Anahtar Kelimeler: crystal structure, 2-hydroxy-5-methoxybenzaldehyde, weak hydrogen bonding, 2-aminobenzonitrile
  • Ondokuz Mayıs Üniversitesi Adresli: Evet

Özet

The asymmetric unit of the title compound, C15H12N2O2, contains two crystallographically independent molecules in which the dihedral angles between the benzene rings in each are 13.26 (5) and 7.87 (5)degrees. An intramolecular O-H center dot center dot center dot N hydrogen bonds results in the formation of an S(6) ring motif. In the crystal, molecules are linked by weak C-H center dot center dot center dot O and C-H center dot center dot center dot N hydrogen bonds, forming layers parallel to (011). In addition, pi-pi stacking interactions with centroid-centroid distances in the range 3.693 (2)-3.931 (2) angstrom complete the three-dimensional network.