Crystal structure and Hirshfeld surface analysis of 5-methyl-1,2,4-triazolo[1,5- a ]pyrimidine

The nine-membered ring system of the title compound, C H N , is essentially planar. In the crystal, mol-ecules are linked C-H ⋯N and C-H ⋯N (Trz = triazole and Pyrm = pyrimidine) hydrogen bonds together with weaker C-H ⋯N hydrogen bonds to form layers parallel to (02). The layers are further connect...

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Veröffentlicht in:Acta crystallographica. Section E, Crystallographic communications Crystallographic communications, 2018-12, Vol.74 (Pt 12), p.1833-1837
Hauptverfasser: Lahmidi, Sanae, Sebbar, Nada Kheira, Hökelek, Tuncer, Chkirate, Karim, Mague, Joel T, Essassi, El Mokhtar
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Sprache:eng
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Zusammenfassung:The nine-membered ring system of the title compound, C H N , is essentially planar. In the crystal, mol-ecules are linked C-H ⋯N and C-H ⋯N (Trz = triazole and Pyrm = pyrimidine) hydrogen bonds together with weaker C-H ⋯N hydrogen bonds to form layers parallel to (02). The layers are further connected by π-π-stacking inter-actions between the nine-membered ring system [centroid-centroid = 3.7910 (8) Å], forming oblique stacks along the -axis direction. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯N/N⋯H (40.1%), H⋯H (35.3%), H⋯C/C⋯H (9.5%), N⋯C/C⋯N (9.0%), N⋯N (3.1%) and C⋯C (3.0%) inter-actions and that hydrogen-bonding and van der Waals inter-actions are the dominant inter-actions in the crystal packing. No significant C-H⋯π inter-actions are observed.
ISSN:2056-9890
2056-9890
DOI:10.1107/S2056989018016225