Abstract
The title compound, C11H6Cl2N2O2S, is a Schiff base that incorporates an N-bound 2,4-di-chloro-phenyl and a C-bound 5-nitro-thio-phene ring. The mol-ecule is approximately planar, the maximum deviation from the mean plane being 0.233 (4) Å for the C=N N atom. The dihedral angle between the benzene and thio-phene rings is 9.7 (2)°. The C=N double bond has an E configuration. The crystal structure features C-H⋯O hydrogen bonds,forming sheets parallel to (10-1), and π-π stacking inter-actions between symmetry-related thio-phene and benzene rings, in which the distance between adjacent ring centroids is 3.707 (4) Å, forming a three-dimensional supramolecular structure. Geometric parameters from quantum-chemical calculations are in good agreement with experimental X-ray diffraction results.
Highlights
N-bound 2,4-dichlorophenyl and a C-bound 5-nitrothiophene ring
Geometric parameters from quantum-chemical calculations are in good agreement with experimental X-ray diffraction results
Structural analysis and theoretical calculations of the title compound, C11H6Cl2N2O2S (I), which is a new Schiff base that includes a nitrothiophene group
Summary
Schiff bases, which contain C N double bonds, are well known starting materials for the synthesis of many drugs (Aydoğan et al, 2001) and often possess very important biological activities, such as anti-inflammatory and analgesic properties (Sondhi et al, 2006). Nitrothiophene and its derivatives exhibit many biological activities, including antibacterial and antifungal (Kalluraya et al, 1994; Kalluraya & Shetty, 1997) properties. Structural analysis and theoretical calculations of the title compound, C11H6Cl2N2O2S (I), which is a new Schiff base that includes a nitrothiophene group
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