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N -[( E )-Quinolin-2-yl-methyl-idene]-1,2,4-triazol-4-amine hemihydrate.

Nurulizzatul Ningsheh M ShahriNur Halilatul Sadiqin Omar AliMalai Haniti S A HamidAminul Huq MirzaAnwar UsmanMd Rejaul HoqMohammad R Karim
Published in: IUCrData (2020)
The title hemihydrate, C 12 H 9 N 5 ·0.5H 2 O, was isolated from the condensation reaction of quinoline-2-carbaldehyde with 4-amino-4 H -1,2,4-triazole. The Schiff base mol-ecule adopts an E configuration about the C=N bond and is approximately planar, with a dihedral angle between the quinoline ring system and the 1,2,4-triazole ring of 12.2 (1)°. In the crystal, one water mol-ecule bridges two Schiff base mol-ecules via O-H⋯N hydrogen bonds. The Schiff base mol-ecules are inter-connected by π-π stacking inter-actions [centroid-centroid distances of 3.7486 (7) and 3.9003 (7) Å] into columns along [10].
Keyphrases
  • molecular docking
  • high resolution
  • liquid chromatography
  • transition metal