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N'-[1-(5-Bromo-2-hy-droxy-phen-yl)ethyl-idene]isonicotinohydrazide monohydrate: crystal structure and Hirshfeld surface analysis.


ABSTRACT: In the title isonicotinohydrazide hydrate, C14H12BrN3O2·H2O {systematic name: N'-[(1E)-1-(5-bromo-2-hy-droxy-phen-yl)ethyl-idene]pyridine-4-carbohydrazide monohydrate}, the central CN2O region of the organic mol-ecule is planar and the conformation about the imine-C=N bond is E. While an intra-molecular hy-droxy-O-H?N(imine) hydrogen bond is evident, the dihedral angle between the central residue and the benzene rings is 48.99?(9)°. Overall, the mol-ecule is twisted, as seen in the dihedral angle of 71.79?(6)° between the outer rings. In the crystal, hydrogen-bonding inter-actions, i.e. hydrazide-N-H?O(water), water-O-H?O(carbon-yl) and water-O-H?N(pyrid-yl), lead to supra-molecular ribbons along the a-axis direction. Connections between these, leading to a three-dimensional architecture, are mediated by Br?Br halogen bonding [3.5366?(3)?Å], pyridyl-C-H?O(carbon-yl) as well as weak ?-? inter-actions [inter-centroid separation between benzene rings = 3.9315?(12)?Å]. The Hirshfeld surface analysis reveals the importance of hydrogen atoms in the supra-molecular connectivity as well as the influence of the Br?Br halogen bonding.

SUBMITTER: Lee SM 

PROVIDER: S-EPMC5382638 | BioStudies | 2017-01-01T00:00:00Z

REPOSITORIES: biostudies

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