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Crystal structure and Hirshfeld surface analysis of 3,6-bis-(pyrimidin-2-yl)-1,4-di-hydro-1,2,4,5-tetra-zine dihydrate.

ABSTRACT: In the title compound, C10H8N8·2H2O or H2bmtz·2H2O [bmtz = 3,6-bis-(2'-pyrimid-yl)-1,2,4,5-tetra-zine], the asymmetric unit consists of one-half mol-ecule of H2bmtz and one water mol-ecule, the whole H2bmtz mol-ecule being generated by a crystallographic twofold rotation axis passing through the middle point of the 1,4-di-hydro-1,2,4,5-tetra-zine moiety. In the crystal, N-H?O, N-H?N, O-H?O hydrogen bonds and aromatic ?-? stacking inter-actions link the components into a three-dimensional supra-molecular network. Hirshfeld surface analysis was used to further investigate the inter-molecular inter-actions in the crystal structure.

SUBMITTER: Khotchasanthong K

PROVIDER: S-EPMC7133042 | biostudies-literature | 2020 Apr

REPOSITORIES: biostudies-literature

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Crystal structure and Hirshfeld surface analysis of 3,6-bis-(pyrimidin-2-yl)-1,4-di-hydro-1,2,4,5-tetra-zine dihydrate.

Khotchasanthong Kenika K Jittirattanakun Siripak S Chainok Kittipong K

Acta crystallographica. Section E, Crystallographic communications 20200303 Pt 4

In the title compound, C10H8N8·2H2O or H2bmtz·2H2O [bmtz = 3,6-bis-(2'-pyrimid-yl)-1,2,4,5-tetra-zine], the asymmetric unit consists of one-half mol-ecule of H2bmtz and one water mol-ecule, the whole H2bmtz mol-ecule being generated by a crystallographic twofold rotation axis passing through the middle point of the 1,4-di-hydro-1,2,4,5-tetra-zine moiety. In the crystal, N-H⋯O, N-H⋯N, O-H⋯O hydrogen bonds and ...[more]

PMID: 32280486

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