A second ortho-rhom-bic polymorph of 3,5-diphenyl-4H-1,2,4-triazol-4-amine.

ABSTRACT: The present crystal structure is the second ortho-rhom-bic polymorph of the title compound, C(14)H(12)N(4). Whereas the structure in Pnma with Z' = 0.5 is already known [Ikemi et al. (2002 ?). Heterocycl. Commun.8, 439-442], the present structure crystallizes in the space group Pbca with Z' = 1. The dihedral angle between the two phenyl rings is 23.5?(4)° and the dihedral angles between central ring and the phenyl rings are 41.0?(3) and 26.3?(5)°. In the 4-amino-1,2,4-trizole fragment, the C=N distances are 1.321?(3) and 1.315?(3)?Å, which are much shorter than the C-N distances of 1.367?(3) and 1.357?(3)?Å. In the crystal, adjacent mol-ecules are linked by N-H?N hydrogen bonds.

SUBMITTER: Zhang YW 

PROVIDER: S-EPMC2970008 | biostudies-other | 2009

REPOSITORIES: biostudies-other