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., ...Daha Fazla

Acta Crystallographica Section E: Crystallographic Communications, cilt.80, sa.Pt 4, ss.378-382, 2024 (ESCI) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 80 Sayı: Pt 4
  • Basım Tarihi: 2024
  • Doi Numarası: 10.1107/s2056989024002500
  • Dergi Adı: Acta Crystallographica Section E: Crystallographic Communications
  • Derginin Tarandığı İndeksler: Emerging Sources Citation Index (ESCI), Scopus
  • Sayfa Sayıları: ss.378-382
  • Anahtar Kelimeler: 1,2-dihydropyridine ring, 1,3-diazinane ring, crystal structure, C–H. . .π interactions, Hirshfeld surface analysis, hydrogen bonds
  • Erciyes Üniversitesi Adresli: Evet

Özet

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.