Synthesis, crystal structure analysis, spectral investigations, DFT computations and molecular dynamics and docking study of 4-benzyl-5-oxomorpholine-3-carbamide, a potential bioactive agent
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2016.12.037
Abstract: Abstract 4-benzyl-5-oxomorpholine-3-carbamide has been synthesized; single crystals were grown by slow evaporation solution growth technique at room temperature and characterized by single crystal X-ray diffraction, FT-IR, FT-Raman and 1H-NMR. The compound crystallizes in the monoclinic… read more here.
Keywords: benzyl oxomorpholine; analysis; oxomorpholine carbamide; compound ... See more keywords
Synthesis, crystal structure, spectroscopic characterization and theoretical calculations of (Z)-N-(naphthalen-2-yl)-1-(5-nitrothiophen-2-yl)methanimine
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DOI: 10.1016/j.molstruc.2017.06.041
Abstract: Abstract The newly synthesized Schiff base compound, (Z)- N -(naphthalen-2-yl)-1-(5-nitrothiophen-2-yl)methanimine, C 15 H 10 N 2 O 2 S, was characterized by IR, UV–Vis and X-ray diffraction technique. All of the theoretical calculations have been… read more here.
Keywords: compound; naphthalen nitrothiophen; title compound; theoretical calculations ... See more keywords
Insights into the nature of weak noncovalent interactions in 3-(4-fluorophenyl)-6-(2-fluorophenyl)-1,2,4-triazolo[3,4-b][1,3,4]thiadiazole, a potential bioactive agent: X-ray, QTAIM and molecular docking analysis
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2019.01.106
Abstract: Abstract A thorough examination of weak interactions present in the crystal structure of the title compound was investigated. Intramolecular C H⋯N and F⋯S interactions make the molecule as fused 6,5,5,5,6,6-membered ring system. Two of the… read more here.
Keywords: insights nature; molecular docking; title compound; docking analysis ... See more keywords
Structural characterization, computational, charge density studies of 2-chloro-3-(2’-methoxy)-5,5-dimethyl-2-cyclohexenone
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DOI: 10.1016/j.molstruc.2020.129116
Abstract: Abstract The title compound (C15H17ClO2), was crystallized in monoclinic system with P21/c space group. The Cg1 ring in the compound was puckered and displayed a half-chair conformation. In the crystalline solid of title compound the… read more here.
Keywords: density studies; density; characterization computational; structural characterization ... See more keywords