Crystal structure and DFT study of benzyl 1-benzyl-2-oxo-1,2-dihydroquinoline-4-carboxylate

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Bouzian Y., Faizi M. S. H., Mague J. T., El Otmani B., DEGE N., Karrouchi K., ...Daha Fazla

ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS, cilt.75, ss.980-989, 2019 (ESCI) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 75
  • Basım Tarihi: 2019
  • Doi Numarası: 10.1107/s2056989019007989
  • Dergi Adı: ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS
  • Derginin Tarandığı İndeksler: Emerging Sources Citation Index (ESCI), Scopus
  • Sayfa Sayıları: ss.980-989
  • Anahtar Kelimeler: crystal structure, 2-oxo-1,2-dihydroquinoline, C-H center dot center dot center dot O hydrogen bonding, C-H center dot center dot center dot pi interactions, supramolecular three-dimensional structure, DFT, HIRSHFELD SURFACE-ANALYSIS, IN-VITRO, COMPLEXES
  • Ondokuz Mayıs Üniversitesi Adresli: Evet

Özet

In the title quinoline derivative, C24H19NO3, the two benzyl rings are inclined to the quinoline ring mean plane by 74.09 (8) and 89.43 (7)degrees, and to each other by 63.97 (10)degrees. The carboxylate group is twisted from the quinoline ring mean plane by 32.2 (2)degrees. There is a short intramolecular C-H center dot center dot center dot O contact forming an S(6) ring motif. In the crystal, molecules are linked by bifurcated C-H,H center dot center dot center dot O hydrogen bonds, forming layers parallel to the ac plane. The layers are linked by C-H center dot center dot center dot pi interactions, forming a supramolecular three-dimensional structure.