5,8-Bis[bis-(pyridin-2-yl)amino]-1,3,4,6,7,9,9b-hepta-aza-phenalen-2(1H)-one dimethyl sulfoxide monosolvate dihydrate.

ABSTRACT: In the asymmetric unit of the title compound, C26H17N13O·C2H6OS·2H2O, there is one independent hepta-zine-based main mol-ecule, one dimethyl sulfoxide mol-ecule and two water mol-ecules as solvents. The tri-s-triazine unit is substituted with two dipyridyl amine moieties and a carbonylic O atom. As indicated by the bond lengths in this acid unit of the hepta-zine derivative [C=O = 1.213?(2)?Å, while the adjacent C-N(H) bond = 1.405?(2)?Å] it is best described by the keto form. The cyameluric nucleus is close to planar (r.m.s. deviation = 0.061?Å) and the pyridine rings are inclined to its mean plane by dihedral angles varying from 47.47?(5) to 70.22?(5)°. The host and guest mol-ecules are connected via N-H?O, O-H?O and O-H?N hydrogen bonds, forming a four-membered inversion dimer-like arrangement enclosing an R 4 (4)(24) ring motif. These arrangements stack along [1-10] with a weak ?-? inter-action [inter-centroid distance = 3.8721?(12)?Å] involving adjacent pyridine rings. There are also C-H?N and C-H?O hydrogen bonds and C-H?? inter-actions present within the host mol-ecule and linking inversion-related mol-ecules, forming a three-dimensional structure.

SUBMITTER: Schwarzer A 

PROVIDER: S-EPMC3998556 | biostudies-other | 2014 Apr

REPOSITORIES: biostudies-other