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Crystal structure and Hirshfeld surface analysis of 5-methyl-1,2,4-triazolo[1,5-a]pyrimidine
| Content Provider | Semantic Scholar |
|---|---|
| Author | Lahmidi, Sanae Sebbar, Nada Kheira Hökelek, Tuncer Chkirate, Karim Mague, Joel T. Essassi, El Mokhtar |
| Copyright Year | 2018 |
| Abstract | The nine-membered ring system of the title compound, C6H6N4, is essentially planar. In the crystal, mol-ecules are linked via C-HTrz⋯NTrz and C-HPyrm⋯NTrz (Trz = triazole and Pyrm = pyrimidine) hydrogen bonds together with weaker C-HPyrm⋯NPyrm 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 a-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. |
| Starting Page | 1833 |
| Ending Page | 1837 |
| Page Count | 5 |
| File Format | PDF HTM / HTML |
| PubMed reference number | 30574383v1 |
| Alternate Webpage(s) | https://doi.org/10.1107/S2056989018016225 |
| DOI | 10.1107/s2056989018016225 |
| Journal | Acta crystallographica. Section E, Crystallographic communications |
| Volume Number | 74 |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |
