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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-literature | 2009 Aug

REPOSITORIES: biostudies-literature

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

Zhang Ya-Wen YW Wang Jian-Quan JQ Cheng Lin L

Acta crystallographica. Section E, Structure reports online 20090829 Pt 9

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 d ...[more]

PMID: 21577657

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