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Crystal structure of 4-{[(1H-1,2,4-triazol-1-yl)meth-yl]sulfan-yl}phenol.

ABSTRACT: In the title compound, C9H9N3OS, the plane of the benzene ring forms a dihedral angle of 33.40?(5)° with that of the triazole group. In the crystal, mol-ecules are linked by O-H?N hydrogen bonds involving the phenol -OH group and one of the unsubstituted N atoms of the triazole ring, resulting in chains along [010]. These chains are further extended into a layer parallel to (001) by weak C-H?N hydrogen-bond inter-actions. Aromatic ?-? stacking [centroid-centroid separation = 3.556?(1)?Å] between the triazole rings links the layers into a three-dimensional network.

SUBMITTER: Zhang YL

PROVIDER: S-EPMC4257201 | biostudies-literature | 2014 Oct

REPOSITORIES: biostudies-literature

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Crystal structure of 4-{[(1H-1,2,4-triazol-1-yl)meth-yl]sulfan-yl}phenol.

Zhang Yong-Le YL Zhang Chuang C Guo Wei W Wang Jing J

Acta crystallographica. Section E, Structure reports online 20140913 Pt 10

In the title compound, C9H9N3OS, the plane of the benzene ring forms a dihedral angle of 33.40 (5)° with that of the triazole group. In the crystal, mol-ecules are linked by O-H⋯N hydrogen bonds involving the phenol -OH group and one of the unsubstituted N atoms of the triazole ring, resulting in chains along [010]. These chains are further extended into a layer parallel to (001) by weak C-H⋯N hydrogen-bond inter-actions. Aromatic π-π stacking [centroid-centroid separation = 3.556 (1) Å] between ...[more]

PMID: 25484697

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