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
Acta Crystallographica Section E: Crystallographic Communications, vol.80, no.Pt 4, pp.378-382, 2024 (ESCI, Scopus)
- 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
- Open Archive Collection: AVESIS Open Access Collection
- 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.