Crystal structure and Hirshfeld surface analysis of hexyl 1-hexyl-2-oxo-1,2-dihydroquinoline-4-carboxylate

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Bouzian Y., Kansiz S., Mahi L., Ahabchane N. H., Mague J. T., DEGE N., ...Daha Fazla

ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS, cilt.76, ss.642-651, 2020 (ESCI) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 76
  • Basım Tarihi: 2020
  • Doi Numarası: 10.1107/s2056989020004521
  • Dergi Adı: ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS
  • Derginin Tarandığı İndeksler: Emerging Sources Citation Index (ESCI), Scopus
  • Sayfa Sayıları: ss.642-651
  • Anahtar Kelimeler: crystal structure, dihydroquinoline, aliphatic chains, pi-stacking, Hirshfeld surface analysis, QUINOLINE, TARGET, DFT
  • Ondokuz Mayıs Üniversitesi Adresli: Evet

Özet

The asymmetric unit of the title compound, C22H31NO3, comprises of one molecule. The molecule is not planar, with the carboxylate ester group inclined by 33.47 (4)degrees to the heterocyclic ring. Individual molecules are linked by C-aromatic-H center dot center dot center dot O-carbonyl hydrogen bonds into chains running parallel to [001]. Slipped pi-pi stacking interactions between quinoline moieties link these chains into layers extending parallel to (100). Hirshfeld surface analysis, twodimensional fingerprint plots and molecular electrostatic potential surfaces were used to quantify the intermolecular interactions present in the crystal, indicating that the most important contributions for the crystal packing are from H center dot center dot center dot H (72%), O center dot center dot center dot H/H center dot center dot center dot O (14.5%) and C center dot center dot center dot H/H center dot center dot center dot C (5.6%) interactions.