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Synthesis, crystal structure, Hirshfeld surface analysis, In-Silico assessment of druggability and molecular docking studies of Schiff base compound
(Elsevier B.V., 2020)
In this crystal structure (I), an intramolecular O—H···O hydrogen bond forms S(6) ring motif. Furthermore, this structure is stabilized by C—H···O hydrogen bonding interaction to form a chain along a-axis. The intermolecular ...
Polymorphism of 2-(5-benzyl-6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)acetic acid with two monoclinic modifications: crystal structures and Hirshfeld surface analyses
(Int Union Crystallography, 2020)
Two polymorphs of the title compound, C19H16N2O3, were obtained from ethanolic (polymorph I) and methanolic solutions (polymorph II), respectively. Both polymorphs crystallize in the monoclinic system with four formula ...
Crystal structure and Hirshfeld surface analysis of hexyl 1-hexyl-2-oxo-1,2-dihydroquinoline-4-carboxylate
(Int Union Crystallography, 2020)
The asymmetric unit of the title compound, C22H31NO3, comprises of one molecule. The molecule is not planar, with the carboxylate ester group inclined by 33.47 (4)degrees to the heterocyclic ring. Individual molecules are ...
Crystal structure and Hirshfeld surface analysis of 2-amino-3-hydroxypyridin-1-ium 6-methyl-2,2,4-trioxo-2H,4H-1,2,3-oxathiazin-3-ide
(Int Union Crystallography, 2020)
The asymmetric unit of the title compound, C5H7N2O+center dot C4H4NO4S-, contains one cation and one anion. The 6-methyl-2,2,4-trioxo-2H,4H-1,2,3-oxathiazin-3-ide anion adopts an envelope conformation with the S atom as ...
Synthesis, crystal structure, Hirshfeld surface analysis, spectral characterization, and quantum computational evaluation of (E)-2-(((4-bromophenyl)imino)methyl)-6-methylphenol
(Elsevier Ltd, 2020)
A newly synthesized compound, (E)-2-(((4-bromophenyl)imino)methyl)-6-methylphenol (C14H12BrNO), is analyzed in detail for structural clarification by experimental X-ray, Fourier transform IR, 1H and 13C NMR, and UV–vis ...
Synthesis, experimental and theoretical characterization of (E)-2-((2,3-dimethylphenyl)amino)-N’-(furan-2-ylmethylene)benzohydrazide
(Elsevier B.V., 2020)
Hydrazone derivatives have drawn much attention because of their large pharmacological applications. In the present work, the compound (E)-2-((2,3-dimethylphenyl)amino)-N’-(furan-2-ylmethylene)benzohydrazide, noted C20H19N3O2 ...
Synthesis, crystal structure, Hirshfeld surface analysis and DFT calculations of 2-[(2,3-dimethylphenyl)amino]-N '-[(E)-thiophen-2-ylmethylidene]benzohydrazide
(Elsevier, 2020)
Hydrazones are an important class of organic compounds, which exhibit large pharmacological applications. Hydrazones have long been used for the synthesis of a wide range of useful heterocyclic compounds due to their ...
Quantum chemical and X-ray diffraction studies of (E)-3-(((3,4-dimethoxybenzyl)imino)methyl)benzene-1,2-diol
(Elsevier, 2020)
In this study, the target compound, (E)-3-(((3,4-dimethoxybenzyl)imino)methyl)benzene-1,2-diol, has been synthesized and characterized by FT-IR, UV-Vis and H-1 NMR, C-13 NMR methods. It's molecular structure has been ...
Synthesis, characterization, crystal structure, Hirshfeld surface analysis and spectroscopic properties of bis(5-aminoisophthalato) bispicolinecopper (II)
(Elsevier, 2020)
The 2D coordination polymer of Cu(II), [Cu(5-aip) (3-pic)(2)](n) (5-aip = 5-aminoisophthalato, 3-pic = 3-picoline) was characterized by elemental analysis, FT-IR and UV-Vis spectroscopy and single crystal XRD techniques. ...
A combined experimental (XRD, FT-IR, UV-VIS and NMR) and theoretical (NBO, NLO, local & global chemical activity) studies of methyl 2-((3R,4R)-3-(naphthalen-1-yl)-4-(phenylsulfonyl) isoxazolidin-2-yl) acetate
(Elsevier, 2020)
Methyl 2-((3R,4R)-3-(naphthalen-1-yl)-4-(phenylsulfonyl) isoxazolidin-2-yl) acetate (3e) was synthesized and characterized by XRD, FT-IR, UV-Vis and NMR techniques. All theoretical computations were calculated by using ...
