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Crystal structure of (E)-N'-(5-bromo-2-hy-droxy-benzyl-idene)nicotinohydrazide monohydrate.

ABSTRACT: In the title compound, C13H10BrN3O2·H2O, the conformation about the azomethine double bond is E. The mol-ecule exists in the amido form with a C=O bond length of 1.229 (2) Å. There is an intra-molecular O-H⋯N hydrogen bond forming an S(6) ring motif. The whole mol-ecule is almost planar, with an r.m.s. deviation of 0.021 Å for all non-H atoms, and the dihedral angle between the planes of the pyridine and benzene rings is 0.74 (12)°. In the crystal, the water mol-ecule of crystallization links the organic mol-ecules via Ow-H⋯O, Ow-H⋯N and N-H⋯Ow hydrogen bonds and short C-H⋯Ow contacts, forming sheets lying parallel to (100). Within the sheets there is a weak π-π inter-action involving the pyridine and benzene rings [centroid-to-centroid distance = 3.8473 (15) Å]. The sheets are linked via C-H⋯Br inter-actions, forming a three-dimensional network.

SUBMITTER: Sravya S

PROVIDER: S-EPMC4518959 | biostudies-literature |

REPOSITORIES: biostudies-literature

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(E)-N'-(3-Bromo-5-chloro-2-hy-droxy-benzyl-idene)nicotinohydrazide.

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N'-[(E)-5-Bromo-2-hy-droxy-3-meth-oxy-benzyl-idene]benzohydrazide monohydrate.

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Crystal structure, Hirshfeld surface analysis and HOMO-LUMO analysis of (<i>E</i>)-<i>N</i>'-(3-hy-droxy-4-meth-oxy-benzyl-idene)nicotinohydrazide monohydrate.

Project description:The mol-ecule of the title Schiff base compound, C14H13N3O3·H2O, displays a trans configuration with respect to the C=N bond. The dihedral angle between the benzene and pyridine rings is 29.63 (7)°. The crystal structure features inter-molecular N-H⋯O, C-H⋯O, O-H⋯O and O-H⋯N hydrogen-bonding inter-actions, leading to the formation of a supramolecular framework. A Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H⋯H (37.0%), O⋯H/H⋯O (23.7%)), C⋯H/H⋯C (17.6%) and N⋯H/H⋯N (11.9%) inter-actions. The title compound has also been characterized by frontier mol-ecular orbital analysis.

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Crystal structure of 2-(5-bromo-2-hy-droxy-benzyl-idene)-2,3-di-hydro-1H-indene-1,3-dione.

Project description:The title mol-ecule, C16H9BrO3, deviates slightly from planarity. The benzene ring makes a dihedral angle of 1.02?(9)° with the plane defined by the five-membered ring of the indandione moiety. The latter exhibits a minute twist indicated by the dihedral angle of 0.47?(9)° between the planes of the five- and six-membered rings. An intra-molecular C-H?O hydrogen bond between the attached benzene ring with one of the indandione carbonyl O atoms stabilizes the mol-ecular conformation. In the crystal, the mol-ecules form dimers across centres of inversion via pairwise O-H?O hydrogen bonds. The dimers form stacks running parallel to [010] and inter-act through ?-? inter-actions between the five-membered ring of one mol-ecule and the six-membered rings of the indandione moiety of an adjacent mol-ecule [centroid-to-centroid distance = 3.5454?(10)?Å].

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