(2,6-Bis{5-amino-3-tert-butyl-4-[(3-methyl-1,2,4-thia-diazol-5-yl)diazen-yl]-1H-pyrazol-1-yl}-4-oxo-1,4-dihydro-1,3,5-triazin-1-ido)methanol(phenol)sodium phenol tetra-solvate.

ABSTRACT: The title compound, [Na(C(23)H(28)N(17)OS(2))(CH(3)OH)(C(6)H(5)OH)]·4C(6)H(5)OH, is a five-coordinate Na(I) complex. The Na(+) cation is bound to three N atoms of the triazinide ligand, two from each pyrazole ring and one from the central deprotonated triazine ring system. O atoms from a methanol and a phenol mol-ecule complete the five-coordinate NaN(3)O(2) coordination environment. The asymmetric unit also includes three complete and two half phenol mol-ecules, four of which are hydrogen bonded to the N atoms of the thia-diazole ring. Two of the phenol solvent mol-ecules are disordered over two discrete inversion centres. The triazinide ligand is essentially planar (mean deviation from the least-squares plane = 0.0524 Å), with the methyl groups of the tert-butyl substituents on the pyrazole rings located above and below the plane. The planarity of this system is further assisted by the formation of four intra-molecular N-H⋯N hydrogen bonds between the N-H bonds of both amino groups on the pyrazole rings and the N atoms of the triazine ring and also from each of the adjacent diazene (-N=N-) bonds. The highly polar mol-ecules are stacked along the a axis through the central Na atom sandwiched by two kinds of alternating inter-molecular hydrogen bonds: O(carbon-yl)⋯H-O(methanol)/Na/O-H(phenol)⋯O(carbon-yl). These inter-actions form two polymer chains per mol-ecule.

SUBMITTER: Shibata H 

PROVIDER: S-EPMC2983962 | biostudies-literature |

REPOSITORIES: biostudies-literature