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N-[(E)-Morpholin-4-yl-methyl-idene]-1-phenyl-1H-1,2,4-triazole-3,5-diamine monohydrate.

ABSTRACT: In the title compound, C(13)H(16)N(6)O·H(2)O, the mean planes of the benzene and 1,2,4-triazole rings form a dihedral angle of 54.80?(5)°. The N atom of the amino group adopts a trigonal-pyramidal configuration. Conjugation in the amidine N=C-N fragment results in sufficient shortening of the formal single bond. In the crystal, inter-molecular N-H?O and O-H?N hydrogen bonds link mol-ecules into double layers parallel to the bc plane.

SUBMITTER: Chernyshev VM

PROVIDER: S-EPMC3011646 | biostudies-literature | 2010 Nov

REPOSITORIES: biostudies-literature

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N-[(E)-Morpholin-4-yl-methyl-idene]-1-phenyl-1H-1,2,4-triazole-3,5-diamine monohydrate.

Chernyshev V M VM Astakhov A V AV Ivanov V V VV Starikova Z A ZA

Acta crystallographica. Section E, Structure reports online 20101120 Pt 12

In the title compound, C(13)H(16)N(6)O·H(2)O, the mean planes of the benzene and 1,2,4-triazole rings form a dihedral angle of 54.80 (5)°. The N atom of the amino group adopts a trigonal-pyramidal configuration. Conjugation in the amidine N=C-N fragment results in sufficient shortening of the formal single bond. In the crystal, inter-molecular N-H⋯O and O-H⋯N hydrogen bonds link mol-ecules into double layers parallel to the bc plane. ...[more]

PMID: 21589534

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