An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
A series of pyrazole containing Schiff bases were synthesized, by the reaction of 3,5-dimethyl-1-phenylpyrazole-4-carboxaldehyde and the corresponding active amines under microwave irradiation. The structures of the synthesized compounds were established by spectroscopic data (FT-IR, 1H NMR, 13C NMR and ESI-MS) and elemental analyses. The anti-bacterial activity of these compounds were tested in vitro by the disc diffusion assay against two Gram-positive and two Gram-negative bacteria, and then the minimum inhibitory concentration using chloramphenicol as reference drug. All the molecules were modeled and optimized by using density functional theory, DFT/B3LYP method. Calculated descriptors, the lower unoccupied molecular orbital and the density were used to interpret the antibacterial activity of the compounds. The results showed that compound 3 is better inhibitor of both types of test bacteria as compared to chloramphenicol.
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.