RESUMEN
In the title compound, C17H14Cl2N2, the mol-ecule exists in an E configuration with respect to the C=N bond of the Schiff base fragment. The dihedral angle between the indole ring system and the benzene ring is 80.86â (12)°. In the crystal, mol-ecules are connected by N-Hâ¯N hydrogen bonds, generating a C(7) chain extending along the a-axis direction. No aromatic π-π stacking occurs but weak C-Hâ¯π inter-actions are observed.
RESUMEN
The structure of the title compound (I) (C17H19NO2)2 the Schiff base, {3-Methoxy-6-[(2,4,6-trimethyl-phenylamino)-methyl]-phenol} was characterized by 1H, 13C NMR, UV-VIS and IR spectroscopic techniques. The crystal structure was determined by X-ray analysis. The compound (I) was crystallized in the Monoclinic space group P21/c, with a = 25.9845 (12), b = 7.3318 (4), c = 16.3543 (8) Å, ß = 100.713(°) (4), and Z = 8. The intermolecular interactions of the compound (I) was analyzed using Hirshfeld surface and Fingerprint analysis. Based on the crystal-void calculation, the volume of the void and surface area of the Schiff base compound (I) was described. The frontier molecular orbital energy gap reveals charge transfer interactions involving donors and acceptors. The invitro studies on antibacterial property of the title compound shows best MIC value for Staphylococcus aureus and the compound effect on MTT assay on A549 lung cancer cell line. The molecular docking result shows that the compound has good molecular-level interaction with anticancer drug target having good interactions with active site residues. The non-covalent interactions in the protein-ligand complex were well established from NCI analysis.
RESUMEN
In the title 2:1 co-crystal, 2C4H5ClN4·C4H6O4 the complete succinic acid mol-ecule is generated by a crystallographic centre of symmetry. In the crystal, pairwise O-Hâ¯N and N-Hâ¯O hydrogen bonds link the pyrimidine and succinic acid mol-ecules, generating R 2 2(8) loops. The pyrimidine mol-ecules are linked by pairwise N-Hâ¯N hydrogen bonds, again generating R 2 2(8) loops. Collectively, the hydrogen bonds link the components into corrugated (100) sheets. The Hirshfeld surface is presented.