Synthesis, crystal structure, spectroscopic and hirshfeld surface analysis, NCI-RDG, DFT computations and antibacterial activity of new asymmetrical azines

2020 ◽  
Vol 1217 ◽  
pp. 128376 ◽  
Author(s):  
Chaabane Chiter ◽  
Abdelaziz Bouchama ◽  
Toma Nardjes Mouas ◽  
Hamza Allal ◽  
Messaoud Yahiaoui ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Antibacterial Activity ◽  
Surface Analysis ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Dft Computations

scholarly journals Crystal structure, Hirshfeld surface analysis and interaction energy, DFT and antibacterial activity studies of (Z)-4-hexyl-2-(4-methylbenzylidene)-2H-benzo[b][1,4]thiazin-3(4H)-one

2020 ◽  
Vol 76 (6) ◽  
pp. 889-895
Author(s):  
Ghizlane Sebbar ◽  
Brahim Hni ◽  
Tuncer Hökelek ◽  
Joel T. Mague ◽  
Nada Kheira Sebbar ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Antibacterial Activity ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Title Compound ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Boat Conformation ◽  
Compound C

The title compound, C22H25NOS, consists of methylbenzylidene and benzothiazine units linked to a hexyl moiety, where the thiazine ring adopts a screw-boat conformation. In the crystal, inversion dimers are formed by weak C—HMthn...OBnzthz hydrogen bonds and are linked into chains extending along the a-axis direction by weak C—HBnz...OBnzthz (Bnz = benzene, Bnzthz = benzothiazine and Mthn = methine) hydrogen bonds. A Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H...H (59.2%) and H...C/C...H (27.9%) interactions. Hydrogen bonding and van der Waals interactions are the dominant interactions in the crystal packing. Computational chemistry indicates that in the crystal, the C—HBnz...OBnzthz and C—HMthn...OBnzthz hydrogen-bond energies are 75.3 and 56.5 kJ mol−1, respectively. Density functional theory (DFT) optimized structures at the B3LYP/ 6–311 G(d,p) level are compared with the experimentally determined molecular structure in the solid state. The HOMO—LUMO behaviour was elucidated to determine the energy gap. Moreover, the antibacterial activity of the title compound was evaluated against gram-positive and gram-negative bacteria.

scholarly journals Crystal structure, Hirshfeld surface analysis and interaction energy, DFT and antibacterial activity studies of ethyl 2-[(2Z)-2-(2-chlorobenzylidene)-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl]acetate

2020 ◽  
Vol 76 (5) ◽  
pp. 629-636
Author(s):  
Ghizlane Sebbar ◽  
Ellouz Mohamed ◽  
Tuncer Hökelek ◽  
Joel T. Mague ◽  
Nada Kheira Sebbar ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Antibacterial Activity ◽  
Surface Analysis ◽  
Title Compound ◽  
Density Functional ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Boat Conformation ◽  
Compound C

The title compound, C19H16ClNO3S, consists of chlorophenyl methylidene and dihydrobenzothiazine units linked to an acetate moiety, where the thiazine ring adopts a screw-boat conformation. In the crystal, two sets of weak C—HPh...ODbt (Ph = phenyl and Dbt = dihydrobenzothiazine) hydrogen bonds form layers of molecules parallel to the bc plane. The layers stack along the a-axis direction with intercalation of the ester chains. The crystal studied was a two component twin with a refined BASF of 0.34961 (5). The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions to the crystal packing are from H...H (37.5%), H...C/C...H (24.6%) and H...O/O...H (16.7%) interactions. Hydrogen-bonding and van der Waals interactions are the dominant interactions in the crystal packing. Computational chemistry indicates that in the crystal, C—HPh...ODbt hydrogen bond energies are 38.3 and 30.3 kJ mol−1. Density functional theory (DFT) optimized structures at the B3LYP/ 6–311 G(d,p) level are compared with the experimentally determined molecular structure in the solid state. The HOMO–LUMO behaviour was elucidated to determine the energy gap. Moreover, the antibacterial activity of the title compound has been evaluated against gram-positive and gram-negative bacteria.

scholarly journals Crystal structure, physicochemical properties, Hirshfeld surface analysis and antibacterial activity assays of transition metal complexes of 6-methoxyquinoline

2018 ◽  
Vol 42 (9) ◽  
pp. 7166-7176 ◽  
Author(s):  
C. Villa-Pérez ◽  
I. C. Ortega ◽  
A. Vélez-Macías ◽  
A. M. Payán ◽  
G. A. Echeverría ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Antibacterial Activity ◽  
Transition Metal ◽  
Physicochemical Properties ◽  
Metal Complexes ◽  
Surface Analysis ◽  
Transition Metal Complexes ◽  
Biological Properties ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis

Five complexes with 6-methoxyquinoline have been synthesized; their structural, spectroscopic, photophysical and biological properties have been studied.

2,4-Diamino-6-phenyl-1,3,5-triazin-1-ium nitrate: intriguing crystal structure with high Z′/Z′′ and hydrogen bond numbers and Hirshfeld surface analysis of intermolecular interactions

CrystEngComm ◽  
2021 ◽  
Author(s):  
Nicoleta Caimac ◽  
Elena Melnic ◽  
Diana Chisca ◽  
Marina S. Fonari
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Surface Analysis ◽  
Intermolecular Interactions ◽  
Title Compound ◽  
Ionic Species ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Asymmetric Unit ◽  
Space Group

The title compound crystallises in the triclinic centrosymmetric space group P1̄ with an intriguing high number of crystallographically unique binary salt-like adducts (Z′ = 8) and a total number of ionic species (Z′′ = 16) in the asymmetric unit.

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