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

ABSTRACT: The nine-membered ring system of the title compound, C6H6N4, is essentially planar. In the crystal, molecules 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 ?–?-stacking interactions 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%) interactions and that hydrogen-bonding and van der Waals interactions are the dominant interactions in the crystal packing. No significant C—H?? interactions are observed.

SUBMITTER: Lahmidi S

PROVIDER: S-EPMC6281126 | biostudies-other | 2018 Dec

REPOSITORIES: biostudies-other

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Crystal structure and Hirshfeld surface analysis of two 5,11-methano-benzo[g][1,2,4]triazolo[1,5-c][1,3,5]oxa-diazo-cine derivatives.

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