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1-(4-Chloro-phen-yl)-1H-1,2,4-triazol-5(4H)-one.

ABSTRACT: In the title compound, C8H6ClN3O, the dihedral angle between the 1,2,4-triazole and benzene rings is 4.60?(9)° and an intra-molecular C-H?O inter-action closes an S(6) ring. In the crystal, inversion dimers linked by pairs of N-H?O hydrogen bonds generate R 2 (2)(8) loops and C-H?O inter-actions link the dimers into [100] chains. Weak ?-? stacking inter-actions [centroid-centroid distance = 3.644?(1)?Å] are also observed.

SUBMITTER: Kattimani PP

PROVIDER: S-EPMC3998536 | biostudies-literature | 2014 Apr

REPOSITORIES: biostudies-literature

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1-(4-Chloro-phen-yl)-1H-1,2,4-triazol-5(4H)-one.

Kattimani Pramod P PP Kamble Ravindra R RR Kumbar Mahadev N MN Arunkashi H K HK Devarajegowda H C HC

Acta crystallographica. Section E, Structure reports online 20140329 Pt 4

In the title compound, C8H6ClN3O, the dihedral angle between the 1,2,4-triazole and benzene rings is 4.60 (9)° and an intra-molecular C-H⋯O inter-action closes an S(6) ring. In the crystal, inversion dimers linked by pairs of N-H⋯O hydrogen bonds generate R 2 (2)(8) loops and C-H⋯O inter-actions link the dimers into [100] chains. Weak π-π stacking inter-actions [centroid-centroid distance = 3.644 (1) Å] are also observed. ...[more]

PMID: 24826187

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