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1-Phenyl-2-(1H-1,2,4-triazol-1-yl)ethanone.

ABSTRACT: In the mol-ecule of the title compound, C(10)H(9)N(3)O, the triazole and phenyl rings are nearly perpendicular to each other, with a dihedral angle of 88.72 (4)°. In the crystal structure, inter-molecular C-H⋯O and C-H⋯N hydrogen bonds link the mol-ecules. There are C-H⋯π contacts between the 1,2,4-triazole rings, and between the phenyl and 1,2,4-triazole rings, and there is a weak π-π contact between the 1,2,4-triazole and phenyl rings [centroid-to-centroid distance = 4.547 (1) Å].

SUBMITTER: Ozel Guven O

PROVIDER: S-EPMC2962216 | biostudies-literature | 2008 Jul

REPOSITORIES: biostudies-literature

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1-Phenyl-2-(1H-1,2,4-triazol-1-yl)ethanone.

Ozel Güven Ozden O Tahtacı Hakan H Coles Simon J SJ Hökelek Tuncer T

Acta crystallographica. Section E, Structure reports online 20080726 Pt 8

In the mol-ecule of the title compound, C(10)H(9)N(3)O, the triazole and phenyl rings are nearly perpendicular to each other, with a dihedral angle of 88.72 (4)°. In the crystal structure, inter-molecular C-H⋯O and C-H⋯N hydrogen bonds link the mol-ecules. There are C-H⋯π contacts between the 1,2,4-triazole rings, and between the phenyl and 1,2,4-triazole rings, and there is a weak π-π contact between the 1,2,4-triazole and phenyl rings [centroid-to-centroid distance = 4.547 (1) Å]. ...[more]

PMID: 21203297

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