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


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Naghiyev F. N. , Tereshina T. A. , Khrustalev V. N. , AKKURT M. , Khalilov A. N. , Akobirshoeva A. A. , ...More

ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS, vol.77, pp.512-520, 2021 (Journal Indexed in ESCI) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 77
  • Publication Date: 2021
  • Doi Number: 10.1107/s2056989021003625
  • Title of Journal : ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS
  • Page Numbers: pp.512-520

Abstract

In the title compound, C16H15N5, the 1,4-dihydropyridine ring has a shallow boat conformation, while the 1,3-diazinane ring adopts an envelope conformation. In the crystal, pairwise N-H center dot center dot center dot N hydrogen bonds generate centrosymmetric dimers featuring R-2(2)(12) motifs and C-H center dot center dot center dot N contacts connect these dimers to form double layers lying parallel to (001). Weak C-H center dot center dot center dot pi and N-H center dot center dot center dot pi interactions help to consolidate the double layers and van derWaals interactions occur between layers. A Hirshfeld surface analysis indicates that the most significant contributions to the crystal packing are from H center dot center dot center dot H (38.5%), N center dot center dot center dot H/H center dot center dot center dot N (33.3%) and C center dot center dot center dot H/H center dot center dot center dot C (27.3%) contacts.