Structure of 2-(2-(anthracen-9-ylmethylene)hydrazinyl)-4-(3-methyl-3-phenylcyclobutyl)thiazole by combined X-Ray crystallographic and molecular modelling studies

A single crystal of 2-(2-(anthracen-9-ylmethylene)hydrazinyl)-4-(3-methyl-3-phenylcyclobutyl)thiazole (C29H25N3S) containing anthracene, thiazole and cyclobutane rings has been synthesised. The synthesised crystal structure was characterised using IR, 1H-NMR and 13C-NMR spectroscopic and X-Ray analysis techniques. In the crystal, neighbouring molecules formed chains along [110] by interconnecting with N–H···N hydrogen bonding and π–π interactions. The geometrical parameters of the title compound were optimised by Gaussian 09 software in the gas phase and Quantum-Espresso software under Periodic Boundary Conditions (PBC) in the solid phase. Theoretically, IR, NMR spectra, Mulliken, NPA and AIM atomic charges, Hirshfeld surface and frontier molecular orbitals (FMOs) of the title compound were examined. Using the Hirshfeld surface and two-dimensional (2D) fingerprint graphics, the presence of intermolecular interactions in the crystal packing were analysed. The energies of these interactions and their distribution on the crystal structure were shown graphically. In general, it was seen that theoretical calculations were consistent with X-Ray results. © 2020 Informa UK Limited, trading as Taylor & Francis Group

Synthesis and antimicrobial activity of new Thiazole-2(3H)-thiones containing 1, 1, 3-trisubstituted Cyclobutane

The reaction of potassium salts of RNHCSSK with 2-chloro-1-(3-methyl-3-phenylcyclobutyl)ethan-1-one in ethanol at 78-80°C afforded new 1, 3-thiazole-2(3H)-thiones containing 1, 1, 3-trisubstituted cyclobutane rings at C-4. The antimicrobial activities of these compounds were also investigated against seven different microorganisms, and some of them were found to be active against several of the microorganisms at higher concentrations. (South African Journal of Chemistry: 2003 56: 21-24

2-Benzyl­imino­methyl-4-chloro­phenol

The title compound, C14H12ClNO, is a Schiff base derived from the condensation of equimolar quanti­ties of 5-chloro­salicylaldehyde and 1-benzyl­amine. The mol­ecule has a trans configuration with respect to the imine C=N double bond. The N atom is involved in an intra­molecular O—H⋯N hydrogen bond

Diaqua­bis­{2-hy­droxy-5-[(pyridin-2-yl)methyl­idene­amino]­benzoato-κ2 N,N′}nickel(II) dihydrate

In the title complex, [Ni(C13H9N2O3)2(H2O)2]·2H2O, the NiII atom, located on a twofold rotation axis, is in a distorted octa­hedral geometry, defined by four N atoms from two 2-hy­droxy-5-[(pyridin-2-yl)methyl­idene­amino]­benzoate ligands and two O atoms from two water mol­ecules. In the crystal, inter­molecular O—H⋯O hydrogen bonds link the complex mol­ecules and uncoordinated water mol­ecules into a three-dimensional network. Intra­molecular O—H⋯O hydrogen bonds are present between the hy­droxy and carboxyl­ate groups

4-Hy­droxy-N′-(3-nitro­benzyl­idene)benzohydrazide

The title compound, C14H11N3O4, was obtained by a condensation reaction between 3-nitro­benzaldehyde and 4-hy­droxy­benzohydrazide. The whole mol­ecule is approximately planar, with a dihedral angle of 9.2 (3)° between the benzene rings. The mol­ecule displays an E conformation about the C=N bond. In the crystal, mol­ecules are linked via N—H⋯O, O—H⋯O and O—H⋯N hydrogen bonds, generating sheets parallel to the bc plane

N′-(5-Bromo-2-methoxy­benzyl­idene)-3,4-methyl­enedioxy­benzohydrazide

In the title mol­ecule, C16H13BrN2O4, the two benzene rings form a dihedral angle of 74.9 (2)°. In the crystal, mol­ecules are linked via inter­molecular N—H⋯O hydrogen bonds into chains propagating along the c axis

Experimental and theoretical studies on tautomeric structures of a newly synthesized 2,2'(hydrazine-1,2-diylidenebis(propan-1-yl-1-ylidene)) diphenol

WOS: 000424631900022In the present study, a single crystal of a Schiff base, 2,2'(hydrazine-1,2-diylidenebis(propan-1-yl-1-ylidene)) diphenol, was synthesized. The structure of the synthesized crystal was confirmed by H-1 and C-13 NMR spectroscopic and X-ray diffraction analysis techniques. Experimental and theoretical studies were carried out on two tautomeric structures. It has been observed that the title compound studied can be in two different tautomeric forms, phenol-imine and keto-amine. Theoretical calculations have been performed to support experimental results. Accordingly, the geometric parameters of the compound were optimized by the density functional theory (DFT) method using the Gaussian 09 and Quantum Espresso (QE) packet program was used for periodic boundary conditions (PBC) studies. Furthermore, the compound was also tested for in vitro antifungal activity against Sclerotinia sclerotiorum, Alternaria solani, Fusarium oxysporum f. sp. lycopersici and Monilinia fructigena plant pathogens. Promising inhibition profiles were observed especially towards A. solani. Finally, molecular docking studies and post-docking procedure based on Molecular Mechanics-Generalized Born Surface Area (MM-GBSA) were also carried out to get insight into the compound's binding interactions with the potential. Although theoretical calculations showed that the phenol-imine form was more stable, keto-amine form was predicted to have better binding affinity which was concluded to result from loss of rotational entropy in phenol-imine upon binding. The results obtained here from both experimental and computational methods might serve as a potential lead in the development of novel anti-fungal agents. (C) 2018 Elsevier B.V. All rights reserved.Research Centre of Ahi Evran University [PYO-MUH.4001.15.004]This study was supported financially by the Research Centre of Ahi Evran University (PYO-MUH.4001.15.004). In addition, the numerical calculations reported in this paper were partially performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRUBA resources)

3-Bromo-N′-(2-hydroxy­benzyl­idene)benzohydrazide

The title mol­ecule, C14H11BrN2O2, displays a trans configuration about the C=N and C—N bonds. The dihedral angle between the two benzene rings is 18.5 (3)°. An intra­molecular O—H⋯N hydrogen bond is observed. In the crystal structure, the mol­ecules are linked into a chain along the c axis by N—H⋯O and C—H⋯O hydrogen bonds

2,4-Dihydr­oxy-N′-(2-hydr­oxy-4-methoxy­benzyl­idene)benzohydrazide

In the title compound, C15H14N2O5, the dihedral angle between the two benzene rings is 4.3 (3)° and the mol­ecule adopts an E configuration with respect to the C=N bond. Intra­molecular O—H⋯N and N—H⋯O hydrogen bonds are observed. In the crystal structure, the mol­ecules are linked through inter­molecular N—H⋯O and O—H⋯O hydrogen bonds to form layers parallel to the ac plane