Dataset Information

Crystal structure, Hirshfeld surface analysis and anti-oxidant capacity of 2,2'-{(1E,1'E)-[1,2-phenyl-enebis(aza-nylyl-idene)]bis-(methanylyl-idene)}bis-(5-benz-yloxy)phenol.

ABSTRACT: The whole mol-ecule of the title Schiff base compound, C34H28N2O4, is generated by mirror symmetry, with the mirror bis-ecting the central benzene ring. It was synthesized via the condensation reaction of 1,2-di-amine-benzene with 4-benz-yloxy-2-hy-droxy-benzaldehyde. The mol-ecule is V-shaped and there are two intra-molecular O-H?N hydrogen bonds present forming S(6) ring motifs. The configuration about the C=N imine bonds is E. The central benzene ring makes dihedral angles of 41.9?(2) and 43.6?(2)° with the phenol ring and the outer benz-yloxy ring, respectively. The latter two rings are inclined to each other by 84.4?(2)°. In the crystal, mol-ecules are linked by C-H?? inter-actions, forming layers lying parallel to the ab plane. The Hirshfeld surface analysis and the two-dimensional fingerprint plots confirm the predominance of these inter-actions in the crystal structure. The anti-oxidant capacity of the compound was determined by the cupric reducing anti-oxidant capacity (CUPRAC) process.

SUBMITTER: Ghichi N

PROVIDER: S-EPMC5947487 | biostudies-literature | 2018 May

REPOSITORIES: biostudies-literature

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Crystal structure, Hirshfeld surface analysis and anti-oxidant capacity of 2,2'-{(1E,1'E)-[1,2-phenyl-enebis(aza-nylyl-idene)]bis-(methanylyl-idene)}bis-(5-benz-yloxy)phenol.

Ghichi Nadir N Benboudiaf Ali A DJebli Yacine Y Bensouici Chawki C Merazig Hocine H

Acta crystallographica. Section E, Crystallographic communications 20180419 Pt 5

The whole mol-ecule of the title Schiff base compound, C34H28N2O4, is generated by mirror symmetry, with the mirror bis-ecting the central benzene ring. It was synthesized via the condensation reaction of 1,2-di-amine-benzene with 4-benz-yloxy-2-hy-droxy-benzaldehyde. The mol-ecule is V-shaped and there are two intra-molecular O-H⋯N hydrogen bonds present forming S(6) ring motifs. The configuration about the C=N imine bonds is E. T ...[more]

PMID: 29850091

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Project description:The title compounds, C27H20Br2N6O4·2H2O, (I), and C30H28N6O4·[+ solvent], (II), both crystallize with one half-mol-ecule in the asymmetric unit. The whole mol-ecule of (I) is generated by twofold rotation symmetry, with the twofold rotation axis bis-ecting the C atom of the -O-CH2-O- bridge. This results in a folded or U-shaped conformation of the mol-ecule. The whole mol-ecule of (II) is generated by inversion symmetry, with the central CH2-CH2 bond of the -O-(CH2)4-O- bridge being located about a center of inversion. This results in a step-like conformation of the mol-ecule. The central C(=O)N-N=C regions of the isonicotinohydrazide moieties in both compounds are planar and the configuration about the imine C=N bonds is E. In compound (I), the benzene and pyridine rings are inclined to each other by 37.60?(6)°. The two symmetry-related pyridine rings are inclined to each other by 74.24?(6)°, and the two symmetry-related benzene rings by 7.69?(6)°. In compound (II), the benzene and pyridine rings are inclined to each other by 25.56?(11)°. The symmetry-related pyridine rings are parallel, as are the two symmetry-related benzene rings. In the crystal of (I), a pair of water mol-ecules link the organic mol-ecules via Owater-H?O and Owater-H?N hydrogen bonds, forming chains along [001], and enclosing an R 4 2(8) and two R 1 2(5) ring motifs. The chains are linked by N-H?Npyridine hydrogen bonds, forming a supra-molecular framework. There are also a number of C-H?O hydrogen bonds, and C-H?? and offset ?-? inter-actions [inter-planar distance = 3.294?(1)?Å] present reinforcing the framework. In the crystal of (II), mol-ecules are linked by N-H?Npyridine hydrogen bonds, forming a supra-molecular framework. Here too there are also a number of C-H?O hydrogen bonds present, and a C-H?? inter-action, reinforcing the framework. For compound (II), a region of disordered electron density was corrected for using the SQUEEZE [Spek (2015 ?). Acta Cryst. C71, 9-18] routine in PLATON. Their formula mass and unit-cell characteristics were not taken into account during refinement.

Dataset Information

Crystal structure, Hirshfeld surface analysis and anti-oxidant capacity of 2,2'-{(1E,1'E)-[1,2-phenyl-enebis(aza-nylyl-idene)]bis-(methanylyl-idene)}bis-(5-benz-yloxy)phenol.

Publications

Crystal structure, Hirshfeld surface analysis and anti-oxidant capacity of 2,2'-{(1<i>E</i>,1'<i>E</i>)-[1,2-phenyl-enebis(aza-nylyl-idene)]bis-(methanylyl-idene)}bis-(5-benz-yloxy)phenol.

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