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1,1'-[(2,3,3a,4,5,6,7,7a-Octa-hydro-1H-1,3-benzimidazole-1,3-di-yl)bis-(methyl-ene)]bis-(1H-benzotriazole).

ABSTRACT: The cyclo-hexane ring in the title compound, C(21)H(24)N(8), adopts a chair conformation and the five-membered heterocyclic ring to which it is fused adopts a twist conformation on their common C-C bond. The substituents on the N atoms of the central five-membered heterocycle are arranged trans with respect to the central ring. The terminal benzotriazole rings are oriented at angles of 74.66?(8) and 84.18?(8)° with respect to the mean plane of the central heterocycle. The angle between the two benzotriazole rings is 30.80?(9)°. The bond lengths and angles are within normal ranges; the largest deviation from expecta-tion is for a long N-CH(2) bond length [1.476?(2)?Å] as a consequence of an anomeric effect. In the crystal, mol-ecules are connected by C-H?N hydrogen bonds.

SUBMITTER: Rivera A

PROVIDER: S-EPMC3247461 | biostudies-literature | 2011 Nov

REPOSITORIES: biostudies-literature

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1,1'-[(2,3,3a,4,5,6,7,7a-Octa-hydro-1H-1,3-benzimidazole-1,3-di-yl)bis-(methyl-ene)]bis-(1H-benzotriazole).

Rivera Augusto A Pacheco Dency José DJ Ríos-Motta Jaime J Pojarová Michaela M Dušek Michal M

Acta crystallographica. Section E, Structure reports online 20111029 Pt 11

The cyclo-hexane ring in the title compound, C(21)H(24)N(8), adopts a chair conformation and the five-membered heterocyclic ring to which it is fused adopts a twist conformation on their common C-C bond. The substituents on the N atoms of the central five-membered heterocycle are arranged trans with respect to the central ring. The terminal benzotriazole rings are oriented at angles of 74.66 (8) and 84.18 (8)° with respect to the mean plane of the central heterocycle. The angle between the two b ...[more]

PMID: 22220079

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