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Bis(cyanato-?N)bis-(5,7-dimethyl-1,2,4-triazolo[1,5-a]pyrimidine-?N)zinc.

ABSTRACT: In the title complex, [Zn(NCO)(2)(C(7)H(8)N(4))(2)], the Zn(II) ion exhibits a distorted tetra-hedral coordination geometry. The coordination environment is formed by two 5,7-dimethyl-1,2,4-triazolo[1,5-a]pyrimidine (dmtp) ligands, coordinated through the N atom in position 3, and two cyanate anions inter-acting by their N atoms. Supra-molecular dimers are generated by stacking inter-actions between the pyrimidine rings of two ligands related by an inversion center [centroid-centroid distance = 3.5444?(18)?Å].

SUBMITTER: Caballero AB

PROVIDER: S-EPMC3052141 | biostudies-literature | 2011 Feb

REPOSITORIES: biostudies-literature

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Bis(cyanato-κN)bis-(5,7-dimethyl-1,2,4-triazolo[1,5-a]pyrimidine-κN)zinc.

Caballero Ana B AB Quirós Miguel M Rodríguez-Diéguez Antonio A Salas Juan M JM

Acta crystallographica. Section E, Structure reports online 20110219 Pt 3

In the title complex, [Zn(NCO)(2)(C(7)H(8)N(4))(2)], the Zn(II) ion exhibits a distorted tetra-hedral coordination geometry. The coordination environment is formed by two 5,7-dimethyl-1,2,4-triazolo[1,5-a]pyrimidine (dmtp) ligands, coordinated through the N atom in position 3, and two cyanate anions inter-acting by their N atoms. Supra-molecular dimers are generated by stacking inter-actions between the pyrimidine rings of two ligands related by an inversion center [centroid-centroid distance = ...[more]

PMID: 21522274

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Bis(?-3,5-dimethyl-4H-1,2,4-triazol-4-amine-?N:N)bis-[bis-(thio-cyanato-?N)zinc]-bis-(3,5-dimethyl-4H-1,2,4-triazol-4-amine-?N)bis-(thio-cyanato-?N)zinc (1/2).

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Synthesis, Physico-chemical Characterization, Crystal Structure and Influence on Microbial and Tumor Cells of Some Co(II) Complexes with 5,7-Dimethyl-1,2,4-triazolo[1,5-a]pyrimidine.

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Synthesis and evaluation of 1,2,4-triazolo[1,5-c]pyrimidine derivatives as A2A receptor-selective antagonists.

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7-Dimethyl-amino-2-phenyl-1,2,4-triazolo[1,5-a][1,3,5]triazin-5-amine methanol solvate.

Project description:7-Dimethyl-amino-2-phenyl-1,2,4-triazolo[1,5-a][1,3,5]triazin-5-amine crystallized with one mol-ecule of methanol to give the title compound, C(12)H(13)N(7)·CH(3)OH. The triazolo[1,5-a][1,3,5]triazine heterocyclic core is essentially planar as are both amino groups that are involved in ?-electron delocalization with the triazolo[1,5-a][1,3,5]triazine nucleus. The methyl groups of the dimethyl-amino fragment are involved in the formation of weak intra-molecular C-H?N hydrogen bonds with the N atoms of the heterocyclic system. The crystal packing is stabilized by inter-molecular N-H?N hydrogen bonds between the triazolo[1,5-a][1,3,5]triazine mol-ecules. The methanol solvent mol-ecule also participates in the formation of the crystal structure via inter-molecular O-H?N, N-H?O and weak C-H?O hydrogen bonds, linking the layers of triazolo[1,5-a][1,3,5]triazine mol-ecules.

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

Project description: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.

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