{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Lahmidi S"],"funding":["Tulane University","Hacettepe University Scientific Research Project Unit","National Science Foundation"],"pagination":["1833-1837"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC6281126"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["74(Pt 12)"],"pubmed_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."],"journal":["Acta crystallographica. Section E, Crystallographic communications"],"pubmed_title":["Crystal structure and Hirshfeld surface analysis of 5-methyl-1,2,4-triazolo[1,5-a]pyrimidine."],"pmcid":["PMC6281126"],"funding_grant_id":["1228232","013 D04 602 004"],"pubmed_authors":["Hokelek T","Essassi EM","Sebbar NK","Lahmidi S","Chkirate K","Mague JT"],"additional_accession":[]},"is_claimable":false,"name":"Crystal structure and Hirshfeld surface analysis of 5-methyl-1,2,4-triazolo[1,5-a]pyrimidine.","description":"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.","dates":{"release":"2018-01-01T00:00:00Z","publication":"2018 Dec","modification":"2025-04-05T00:31:50.528Z","creation":"2019-03-27T00:13:26Z"},"accession":"S-EPMC6281126","cross_references":{"pubmed":["30574383"],"doi":["10.1107/S2056989018016225"]}}