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2-{[5-(Pyridin-4-yl)-4-p-tolyl-4H-1,2,4-triazol-3-yl]meth-yl}acrylic acid hemi-hydrate.

ABSTRACT: The asymmetric unit of the title compound, 2C18H16N4O2·H2O, consists of two organic molecules and one solvent molecule. The symmetry-independent organic mol-ecules have slightly different conformations: the 1,2,4-triazole ring forms dihedral angles of 84.61?(4), 89.68?(5) and 22.38?(6)°, respectively, with the 2-propenecarbocylic, p-tolyl and 4-pyridyl groups in one independent molecule, and 71.35?(4), 82.13?(5) and 24.82?(6)°, respectively, in the second. In the crystal, mol-ecules ralated by the 21 screw axes are assembled via O-H?N and O-H?O hydrogen bonds into infinite chains and these are linked by further O-H?N hydrogen bonds into undulating sheets parallel to the bc plane. Adjacent sheets are connected by weak C-H?O inter-actions, forming a three-dimensional structure.

SUBMITTER: Paprocka R 

PROVIDER: S-EPMC3914116 | biostudies-literature | 2014 Jan

REPOSITORIES: biostudies-literature

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2-{[5-(Pyridin-4-yl)-4-p-tolyl-4H-1,2,4-triazol-3-yl]meth-yl}acrylic acid hemi-hydrate.

Paprocka Renata R   Modzelewska-Banachiewicz Bożena B   Gzella Andrzej K AK  

Acta crystallographica. Section E, Structure reports online 20131224 Pt 1

The asymmetric unit of the title compound, 2C18H16N4O2·H2O, consists of two organic molecules and one solvent molecule. The symmetry-independent organic mol-ecules have slightly different conformations: the 1,2,4-triazole ring forms dihedral angles of 84.61 (4), 89.68 (5) and 22.38 (6)°, respectively, with the 2-propenecarbocylic, p-tolyl and 4-pyridyl groups in one independent molecule, and 71.35 (4), 82.13 (5) and 24.82 (6)°, respectively, in the second. In the crystal, mol-ecules ralated by t  ...[more]

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