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4-Chloro-2-[(E)-(4-nitro-phen-yl)diazenyl]phenol.

ABSTRACT: The title compound, C(12)H(8)ClN(3)O(3), in the crystalline state and in solution, exists in the azo form, as predicted by density functional theory (DFT) calculations. The mol-ecule is approximately planar [the dihedral angle between the rings is 1.83?(8)°], with the nitro group slightly twisted [13.4?(2)°] relative to the benzene ring. Translationally related mol-ecules form stacks along [010] with an inter-planar distance of 3.400?(2)?Å. The hydroxy group forms an intramolecular hydrogen bond with the azo N atom.

SUBMITTER: Aslanov LA

PROVIDER: S-EPMC2968552 | biostudies-literature | 2009 Feb

REPOSITORIES: biostudies-literature

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4-Chloro-2-[(E)-(4-nitro-phen-yl)diazenyl]phenol.

Aslanov Leonid A LA Paseshnichenko Ksenia A KA Yatsenko Alexandr V AV

Acta crystallographica. Section E, Structure reports online 20090211 Pt 3

The title compound, C(12)H(8)ClN(3)O(3), in the crystalline state and in solution, exists in the azo form, as predicted by density functional theory (DFT) calculations. The mol-ecule is approximately planar [the dihedral angle between the rings is 1.83 (8)°], with the nitro group slightly twisted [13.4 (2)°] relative to the benzene ring. Translationally related mol-ecules form stacks along [010] with an inter-planar distance of 3.400 (2) Å. The hydroxy group forms an intramolecular hydrogen bond ...[more]

PMID: 21582162

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