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3-(1-Benzofuran-2-yl)-1H-1,2,4-triazole-5(4H)-thione monohydrate.

ABSTRACT: In the title hydrate, C(10)H(7)N(3)OS·H(2)O, the essentially planar benzofuran [maximum deviation = 0.006?(1)?Å] and 4,5-dihydro-1H-1,2,4-triazole [maximum deviation = 0.007?(1)?Å] rings form a dihedral angle of 11.67?(6)°. In the crystal, O-H?N, O-H?S, N-H?O and N-H?S hydrogen bonds link the mol-ecules into sheets lying parallel to the bc plane. Aromatic ?-? stacking inter-actions [centroid-centroid distances = 3.5078?(8)-3.6113?(8)?Å] are also observed.

SUBMITTER: Fun HK

PROVIDER: S-EPMC3393331 | biostudies-other | 2012 Jul

REPOSITORIES: biostudies-other

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3-(1-Benzofuran-2-yl)-1H-1,2,4-triazole-5(4H)-thione monohydrate.

Fun Hoong-Kun HK Arshad Suhana S Nithinchandra Kalluraya Balakrishna B Shetty Shobhitha S

Acta crystallographica. Section E, Structure reports online 20120613 Pt 7

In the title hydrate, C(10)H(7)N(3)OS·H(2)O, the essentially planar benzofuran [maximum deviation = 0.006 (1) Å] and 4,5-dihydro-1H-1,2,4-triazole [maximum deviation = 0.007 (1) Å] rings form a dihedral angle of 11.67 (6)°. In the crystal, O-H⋯N, O-H⋯S, N-H⋯O and N-H⋯S hydrogen bonds link the mol-ecules into sheets lying parallel to the bc plane. Aromatic π-π stacking inter-actions [centroid-centroid distances = 3.5078 (8)-3.6113 (8) Å] are also observed. ...[more]

PMID: 22807888

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