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Some new fluorine‐substituted pyrazolopyrimidine derivatives ( 1.3 – 1.5 ) have been synthesized by the multistep reactions, starting from reaction of 4‐fluorophenyl malanonitrile ( 1 ) with guanidine, followed by ring closure reaction with hydrazine to give 2,4‐diamino‐6‐aryl‐pyrimidine‐5‐carbonitrile ( 1.2 ). Structure of the compounds was conformed by the spectral and elemental analyses. The antibacterial activity of these compounds was tested in vitro by the disk diffusion assay against two Gram‐positive and two Gram‐negative bacteria, and then the minimum inhibitory concentration was determined with reference to the standard drug chloramphenicol. The results showed that compound 1.5 is better at inhibiting growth as compared with chloramphenicol of both types of bacteria (gram‐positive and gram‐negative). Molecular orbital calculations were carried out by using the density functional theory. The B3LYP/6‐311 + G** level of theory was employed to explore LUMO–HOMO gap energy and charge distribution of compounds 1.1 to 1.5 . Docking studies were performed on bacterial glucosamine‐6‐phosphate synthetase enzyme. Density functional theory calculations and docking studies support the in vitro findings.
The imino-carbon double bond in the title Schiff base, C(26)H(24)N(4)O, has an E configuration. The 13-membered carbazolyl fused-ring (r.m.s. deviation = 0.056 Å) is nearly coplanar with five-membered pyrazole ring (r.m.s. deviation = 0.036 Å) [dihedral angle between the two systems = 10.4 (1)°]; the phenyl substituent is twisted by 51.1 (1)° with respect to the five-membered ring.
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.
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.
In the title compound, C(20)H(15)N, the dihedral angle between the naphthalene and benzene rings is 60.30 (16)°. The crystal packing features very weak inter-molecular C-H⋯π inter-actions.
The asymmetric unit of the title compound, C(17)H(14)N(2)O(4), contains two independent mol-ecules in which the benzene rings are in a trans arrangement with respect to the C=C double bond and the rings are inclined by 4.3 (1) and 22.1 (1)° with respect to each other.
The Cover Feature illustrates the product selectivity due to confinement in metal organic frameworks (MOFs). In their Minireview, A. Dhakshinamoorthy, A. M. Asiri and H. Garcia, have shown that shape selective catalysis arises from spatial constraints provided by MOF cavities while no such selectivity is observed with non-porous solids. This Minireview is organized according to the nature of active sites covering a wide reaction range, including cyanosilylation, epoxide ring opening, Friedel-Crafts alkylation, Knoevenagel condensation, olefin hydrogenation and oxidation of sulfur compounds. This work illustrates that product selectivity is highly influenced by effective pore engineering of MOFs. Credit Statement: The ZIF-8 structure is by Claire L. Hobday et al. (Nature Communications 2018, 9, 1429: Springer Nature) and is used under CC-BY-4.0 International License. Modifications to this figure include coloring. More information can be found in the Minireview by A. Dhakshinamoorthy, A. M. Asiri and H. Garcia.
