Crystal structure and Hirshfeld surface analysis of isopropyl 4-[2-fluoro-5-(trifluoromethyl)phenyl]2,6,6-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro- quinoline-3-carboxylate

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Yıldırım S., AKKURT M., ÇETİN G., ŞİMŞEK R., Butcher R. J., Bhattarai A.

ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS, vol.79, no.Pt 3, pp.187-191, 2023 (ESCI) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 79 Issue: Pt 3
  • Publication Date: 2023
  • Doi Number: 10.1107/s205698902300141x
  • Journal Name: ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS
  • Journal Indexes: Emerging Sources Citation Index (ESCI)
  • Page Numbers: pp.187-191
  • Keywords: crystal structure, 1,4-dihydropyridine ring, cyclohexene ring, quinoline ring system, van der Waals interactions, Hirshfeld surface analysis
  • Erciyes University Affiliated: Yes

Abstract

In the title compound, C23H25F4NO3, the 1,4-dihydropyridine ring adopts a distorted boat conformation, while the cyclohexene ring is almost showing a half-chair conformation. In the crystal, intermolecular N-H center dot center dot center dot O hydrogen bonds connect the molecules into chains with graph-set motif C(6) parallel to the a-axis. These chains are linked together by C-H center dot center dot center dot O and C-H center dot center dot center dot F interactions, forming a three-dimensional network. In addition, C-H center dot center dot center dot pi interactions link the molecules into layers parallel to the (100) plane. A Hirshfeld surface analysis was performed to further investigate the intermolecular interactions.