7-(4-Methoxy-phen-yl)-5-methyl-9-phenyl-7H-pyrrolo[2',3':4,5]pyrimido[1,6-d]tetrazole.

ABSTRACT: The title compound, C(20)H(16)N(6)O, is composed of a tetra-zolo ring and a 4-methoxy-phenyl and a benzene-substituted pyrrole ring at the 7 and 9 positions fused to a pyrimidine ring in a nearly planar fashion [maximum deviation of 0.018?(1)?Å for the fused ring system]. A methyl group at the 5 position is also in the plane of the hetero cyclic system. The dihedral angle between the mean planes of the benzene and 4-methoxy-phenyl rings is 40.4?(2)°. The dihedral angles between the mean planes of the pyrimidine and the benzene and 4-methoxy-phenyl rings are 15.6?(5)° and 52.6?(7)°, respectively. A weak intra-molecular C-H?N hydrogen bond inter-action, which forms an S(7) graph-set motif, helps to establish the relative conformations of the tetrazolo and benzene rings. In the crystal, weak inter-molecular C-H?O, C-H?? and ?-? stacking inter-actions [centroid-centroid distances = 3.5270?(16), 3.5113?(16), 3.7275?(17) and 3.7866?(17)?Å] link the mol-ecules into a two-dimensional array obliquely parallel to (101) and propagating along the b axis.

SUBMITTER: Jotani MM 

PROVIDER: S-EPMC2980237 | biostudies-literature | 2009 Dec

REPOSITORIES: biostudies-literature