Crystal structure and Hirshfeld surface analysis of 6-imino-8-(4-methylphenyl)-1,3,4,6-tetrahydro-2H-pyrido[1,2-a]pyrimidine-7,9-dicarbonitrile

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Naghiyev F. N., Khrustalev V. N., AKKURT M., Dobrokhotova E. V., Bhattarai A., Khalilov A. N., ...More

Acta Crystallographica Section E: Crystallographic Communications, vol.80, no.Pt 4, pp.378-382, 2024 (ESCI) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 80 Issue: Pt 4
  • Publication Date: 2024
  • Doi Number: 10.1107/s2056989024002500
  • Journal Name: Acta Crystallographica Section E: Crystallographic Communications
  • Journal Indexes: Emerging Sources Citation Index (ESCI), Scopus
  • Page Numbers: pp.378-382
  • Keywords: crystal structure, 1,2-dihydropyridine ring, 1,3-diazinane ring, hydrogen bonds, C-H center dot center dot center dot pi interactions, Hirshfeld surface analysis
  • Erciyes University Affiliated: Yes

Abstract

In the ten-membered 1,3,4,6-tetrahydro-2H-pyrido[1,2-a]pyrimidine ring system of the title compound, C17H15N5, the 1,2-dihydropyridine ring is essentially planar (r.m.s. deviation = 0.001 Å), while the 1,3-diazinane ring has a distorted twist-boat conformation. In the crystal, molecules are linked by N—H. . .N and C—H. . .N hydrogen bonds, forming a three-dimensional network. In addition, C—H. . .π interactions form layers parallel to the (100) plane. Thus, crystal-structure cohesion is ensured. According to a Hirshfeld surface study, H. . .H (40.4%), N. . .H/H. . .N (28.6%) and C. . .H/H. . .C (24.1%) interactions are the most important contributors to the crystal packing.