The zinc(II) atom in the title compound, [Zn(CHN)(CFSO)](CFSO)·1.5CHCl, adopts a distorted five-coordinate square-pyramidal geometry. It is coordinated by one tri-fluoro-methane-sulfonate ligand and four N atoms of the -[(benzo[]quinolin-2-yl)meth-yl]--[(benzo[]quinolin-2-yl)methyl-idene]-1,1'-binaphthyl-2,2'-di-amine ligand. The complex is present as a single-stranded -helimer monohelical structure incorporating π-π and/or σ-π inter-actions. One of the imine bonds present in the original ligand framework is reduced, leading to variations in bond lengths and torsion angles for each side of the ligand motif. The imine-bond reduction also affects the bond lengths involving the metal atom with the N-donor atoms located on the imine bond. There are two mol-ecules of the complex in the asymmetric unit. One of the mol-ecules exhibits positional disorder within the coordinating tri-fluoro-methane-sulfonate ion making the mol-ecules symmetric-ally non-equivalent.
Download full-text PDF |
Source |
---|---|
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5499266 | PMC |
http://dx.doi.org/10.1107/S2056989017008027 | DOI Listing |
J Chem Inf Model
December 2024
Faculty of Engineering and Natural Sciences, Sabanci University, Istanbul 34956, Turkey.
Genetically encoded fluorescent biosensors (GEFBs) have become indispensable tools for visualizing biological processes A typical GEFB is composed of a sensory domain (SD) that undergoes a conformational change upon ligand binding or enzymatic reaction; the SD is genetically fused with a fluorescent protein (FP). The changes in the SD allosterically modulate the chromophore environment whose spectral properties are changed. Single fluorescent (FP)-based biosensors, a subclass of GEFBs, offer a simple experimental setup; they are easy to produce in living cells, structurally stable, and simple to use due to their single-wavelength operation.
View Article and Find Full Text PDFJ Phys Chem B
December 2024
Department of Fundamental Chemistry, Institute of Chemistry, University of São Paulo, São Paulo 05508-900, Brazil.
The enthalpy of the oxotransfer reaction of [BuN][WO(mnt)] (where mnt is maleonitriledithiolate) with PPh in an inert atmosphere in an acetonitrile solution was determined by calorimetry. The obtained enthalpy value (-93 ± 5) kJ mol differs from the enthalpy value of the reaction carried out by us earlier under aerobic conditions by (16 ± 9) kJ mol. The obtained results indicate the participation of atmospheric oxygen in the catalytic process.
View Article and Find Full Text PDFACS Appl Mater Interfaces
December 2024
Department of Aerospace Engineering, Iowa State University, Ames, Iowa 50014, United States.
Using an interatomic potential that can capture the tetrahedral configuration of water molecules (HO) in ice without the need to explicitly track the motion of the O and H atoms, coarse-grained (CG) atomistic simulations are performed here to characterize the structures, energy, cohesive strengths, and fracture resistance of the grain boundaries (GBs) in polycrystalline ice resulting from water freezing. Taking the symmetric tilt grain boundaries (STGBs) with a tilting axis of ⟨0001⟩ as an example, several main findings from our simulations are (i) the GB energy, , exhibits a strong dependence on the GB misorientation angle, θ. The classical Read-Shockley model only predicts the - θ relation reasonably well when θ < 20° or θ > 45° but fails when 20° < θ < 45°; (ii) two "valleys" appear in the -θ landscape.
View Article and Find Full Text PDFACS Catal
December 2024
Department of Crystallography and Structural Biology, Consejo Superior de Investigaciones Científicas, Instituto de Química-Física "Blas Cabrera", Madrid 28006, Spain.
Remodeling of the pneumococcal cell wall, carried out by peptidoglycan (PG) hydrolases, is imperative for maintaining bacterial cell shape and ensuring survival, particularly during cell division or stress response. The protein Spr1875 plays a role in stress response, both regulated by the VicRK two-component system (analogous to the WalRK TCS found in Firmicutes). Modular Spr1875 presents a putative cell-wall binding module at the N-terminus and a catalytic C-terminal module (Spr1875) connected by a long linker.
View Article and Find Full Text PDFChem Sci
December 2024
Department of Spine Surgery and Musculoskeletal Tumor, Zhongnan Hospital of Wuhan University, School of Pharmaceutical Sciences, Wuhan University Wuhan 430071 China
Replacement of a carbonyl group with fluorinated bioisostere (, CF[double bond, length as m-dash]C) has been adopted as a key tactical strategy in drug design and development, which typically improves potency and modulates lipophilicity while maintaining biological activity. Consequently, new -difluoroalkenation reactions have undoubtedly accelerated this shift, and conceptually innovative practices would be of great benefit to medicinal chemists. Here we describe an expeditous protocol for the direct assembly of furan-substituted -difluoroalkenes PFTB-promoted cross-coupling of ene-yne-ketones and difluorocarbene.
View Article and Find Full Text PDFEnter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!