Solvent-assisted formation of ruthenium(II)/copper(I) complexes containing thiourea derivatives: Synthesis, crystal structure, density functional theory, enzyme mimetics and in vitro biological perspectives

2016 ◽  
Vol 31 (7) ◽  
pp. e3652 ◽  
Author(s):  
Paranthaman Vijayan ◽  
Periasamy Viswanathamurthi ◽  
Paramasivam Sugumar ◽  
Mondikalipudur Nanjappagounder Ponnuswamy ◽  
Jan Grzegorz Malecki ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Thiourea Derivatives ◽  
Structure Density ◽  
Enzyme Mimetics

scholarly journals Crystal structure and DFT study of 8-hydroxy-1,2,3,5,6,7-hexahydropyrido[3,2,1-ij]quinoline-9-carbaldehyde

2017 ◽  
Vol 73 (5) ◽  
pp. 791-794
Author(s):  
Md. Serajul Haque Faizi ◽  
Necmi Dege ◽  
Maria L. Malysheva
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Density Functional Theory ◽  
Density Functional ◽  
Aromatic Rings ◽  
Functional Theory ◽  
Compound C ◽  
Structure Density ◽  
Intramolecular Hydrogen ◽  
Ring Motif

In the title compound, C13H15NO2, the fused non-aromatic rings of the julolidine moiety adopt envelope conformations. The hydroxy group forms an intramolecular hydrogen bond to the aldehyde O atom, generating anS(6) ring motif. Weak intermolecular C—H...O hydrogen bonds help to stabilize the crystal structure. 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.

scholarly journals Design, synthesis, crystal structure, in vitro cytotoxicity evaluation, density functional theory calculations and docking studies of 2-(benzamido) benzohydrazide derivatives as potent AChE and BChE inhibitors

RSC Advances ◽  
2022 ◽  
Vol 12 (1) ◽  
pp. 154-167
Author(s):  
Naghmana Kausar ◽  
Shahzad Murtaza ◽  
Muhammad Nadeem Arshad ◽  
Rahman Shah Zaib Saleem ◽  
Abdullah M. Asiri ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Docking Studies ◽  
In Vitro Cytotoxicity ◽  
Methyl Anthranilate ◽  
Functional Theory ◽  
Design Synthesis

2-(Benzamido) benzohydrazide derivatives: synthesis from methyl anthranilate and application as potent anti-Alzheimer's agents.

scholarly journals Correction to (Cu)tet[Cr2–xSnx]octS4–ySey Spinels: Crystal Structure, Density Functional Theory Calculations, and Magnetic Behavior

2020 ◽  
Vol 59 (7) ◽  
pp. 5242-5242
Author(s):  
Silvana Moris ◽  
Paulina Valencia-Gálvez ◽  
José Mejía-López ◽  
Octavio Peña ◽  
Patricia Barahona ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Density Functional ◽  
Magnetic Behavior ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Structure Density

(Cu)tet(Cr2–xSnx)octS4–ySey Spinels: Crystal Structure, Density Functional Theory Calculations, and Magnetic Behavior

2019 ◽  
Vol 58 (20) ◽  
pp. 13945-13952
Author(s):  
Silvana Moris ◽  
Paulina Valencia-Gálvez ◽  
José Mejía-López ◽  
Octavio Peña ◽  
Patricia Barahona ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Density Functional ◽  
Magnetic Behavior ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Structure Density

Crystal structure of donepezil hydrochloride form III, C24H29NO3⋅HCl

2021 ◽  
pp. 1-8
Author(s):  
Joel W. Reid ◽  
James A. Kaduk
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Powder Diffraction ◽  
Density Functional ◽  
Chloride Anion ◽  
Powder Diffraction Data ◽  
Powder Diffraction File ◽  
Functional Theory ◽  
Monoclinic Lattice ◽  
Donepezil Hydrochloride

The crystal structure of donepezil hydrochloride, form III, has been solved with FOX using laboratory powder diffraction data previously submitted to and published in the Powder Diffraction File. Rietveld refinement with GSAS yielded monoclinic lattice parameters of a = 14.3662(9) Å, b = 11.8384(6) Å, c = 13.5572(7) Å, and β = 107.7560(26)° (C24H30ClNO3, Z = 4, space group P21/c). The Rietveld-refined structure was compared to a density functional theory (DFT)-optimized structure, and the structures exhibit excellent agreement. Layers of donepezil molecules parallel to the (101) planes are maintained by columns of chloride anions along the b-axis, where each chloride anion hydrogen bonds to three donepezil molecules each.

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