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The polymeric title compound, poly[aqua-hemi[μ2-3,6-bis-(pyrimidin-2-yl)-1,4-di-hydro-1,2,4,5-tetra-zine](μ3-sulfato)-cadmium(II)], [Cd(SO4)(C10H8N8)0.5(H2O)] n , (I), represents an example of a three-dimensional coordination polymer resulting from the reaction of CdSO4·8/3H2O with 3,6-bis-(pyrimidin-2-yl)-1,4-di-hydro-1,2,4,5-tetra-zine (H2bmtz, C10H8N8) under hydro-thermal conditions. The CdII atom has a distorted octa-hedral coordination environment defined by two nitro-gen atoms from one H2bmtz ligand, three oxygen atoms from three different sulfate anions, and one oxygen atom from a coordinating water mol-ecule. The 1,4-di-hydro-1,2,4,5-tetra-zine ring of the H2bmtz ligand is located about an inversion center, with the NH group being equally disordered over two sites. The sulfate anion acts as a μ3-bridging ligand to connect three CdII atoms, resulting in the formation of [Cd(SO4)(H2O)] sheets propagating parallel to the bc plane. Adjacent sheets are inter-connected across the H2bmtz ligands, which coordinate the CdII atoms in a bis-bidentate coordination mode, to form a three-dimensional framework structure. The framework is further stabilized by classical O-H⋯O hydrogen bonds involving the coordinating water mol-ecules and the sulfate groups, and by N-H⋯O hydrogen bonds between the disordered tetra-zine NH groups and sulfate oxygen atom, along with C-H⋯π and π-π stacking [centroid-to-centroid separation = 3.5954 (15) Å] inter-actions between parallel pyrimidine rings of the H2bmtz ligand.In the central fused ring system of the title compound, C51H42O5, all of the five-membered rings are in an envelope conformation. buy Rabusertib The dihedral angle between the two benzene rings in the fused ring system is 74.66 (7)°. In the crystal, mol-ecules are linked by C-H⋯π inter-actions, forming a layer parallel to the ab plane. Each mol-ecule acts as a double donor as well as a double acceptor of the C-H⋯π inter-actions. Hirshfeld surface analysis and two-dimensional fingerprint plots indicate that the most important contributions to the crystal packing are from H⋯H (61.4%) and C⋯H/H⋯C (25.3%) contacts.The title compounds, hexa-kis-[μ3-2-(di-methyl-amino)-ethano-lato]hexa-μ2-iso-propano-lato-μ4-oxido-tetra-deca-lithium(I), [Li7(i-PrO)3(C4H10NO)3]2O (1), and 3-[(2-meth-oxy-eth-yl)(meth-yl)amino]-1,1-dimethylpropano-latodiiso-prop-an-o-lsodium(I), [Na(i-PrOH)2(C8H18NO2)] (2), were crystallized in the presence of 2-propanol (i-PrOH, C3H7OH). The structure 1 has monoclinic symmetry (C2/c) and the asymmetric unit contains half of the compound. Title compound 2 has triclinic symmetry (P ) and the asymmetric unit is half of an inversion-symmetric aggregate. Both compounds consist of an alkali metal, an amino-alkoxide and a 2-propanol compound. Furthermore, the dimeric sodium aggregate 2 is build up by hydrogen bonding through the 2-propanol and the alkoxides. Compound 1 does not exhibit hydrogen bonding, due to the fact that the 2-propanol is deprotonated. In compound 1, benzene appeared as co-crystallate, but was suppressed by solvent masking because of strong disorder. The formula mass and density do not take account of the solvent.In the title compound [Fe(bpe)(Hbpe)Au(CN)2][Au(CN)2]2·bpe·2H2O n [where bpe = 1,2-bis-(pyridin-4-yl)ethene, C12H10N2], the FeII ion is coordinated in a distorted octa-hedral [FeN4O2] environment by two di-cyano-aurate anions, two water mol-ecules and two partially protonated 1,2-di(4-pyrid-yl)ethyl-ene mol-ecules. Di-cyano-aurate anions bridge the FeII cations, forming infinite chains, which propagate along the a-axis direction. The chains are connected via aurophilic inter-actions with two non-coordinated di-cyano-aurate anions for each FeII ion. The polymeric chains inter-act with each other via π-π stacking between the guest bpe mol-ecules and multiple hydrogen bonds.The title compound DBNB, C24H20N2O6, has been crystallized and studied by X-ray diffraction, spectroscopic and computational methods. In the title mol-ecule, which is based on a 1,4-distyryl-2,5-di-meth-oxy-benzene core with p-nitro-substituted terminal benzene rings, the dihedral angle between mean planes of the central fragment and the terminal phenyl ring is 16.46 (6)°. The crystal packing is stabilized by π-π inter-actions. DFT calculations at the B3LYP/6-311 G(d,p) level of theory were used to compare the optimized structures with the experimental data. Energy parameters, including HOMO and LUMO energies, their difference, and vertical excitation and emission energies were obtained.The title di-substituted thio-urea, C12H16N2O3S, has the hy-droxy-lethyl and ethyl benzoate substituents bound to the same amine-N atom, and is twisted, having a (+)syn-clinal conformation with the Namine-C-C-O(hydroxyl, carbon-yl) torsion angles of 49.39 (13) and 59.09 (12)°, respectively; the dihedral angle between the almost planar CN2S core and the pendent benzene ring is 69.26 (4)°. In the crystal, supra-molecular layers propagating in the ac plane are formed via a combination of hydroxyl-O-H⋯S(thione), amine-N-H⋯O(hydroxyl, carbon-yl) hydrogen-bonds. The layers stack along the b axis with inter-digitation of the benzene rings allowing the formation of π-π stacking [inter-centroid separation = 3.8722 (7) Å] and parallel C=O⋯π inter-actions. A computational chemistry study shows the conventional hydrogen bonding in the crystal leads to significant electrostatic stabilization but dispersion terms are also apparent, notably through the inter-actions involving the benzene residue.The asymmetric unit of the title compound, catena-poly[[[(1,4,8,11-tetra-aza-cyclo-tetra-decane-κ4 N 1,N 4,N 8,N 11)nickel(II)]-μ-4,4'-(di-phenyl-silanedi-yl)dibenz-o-ato-κ2 OO'] sesquihydrate], [Ni(C26H18O4Si)(C10H24N4)]·1.5H2O n , consists of the halves of the centrosymmetric macrocyclic cation and the C 2-symmetric di-carboxyl-ate dianion and of the water mol-ecule of crystallization. The Ni2+ ion is coordinated by the four secondary N atoms of the macrocyclic ligand characterized by the most energetically favourable trans-III conformation and two mutually trans O atoms of the carboxyl-ate, forming a slightly tetra-gonally elongated trans-N4O2 octa-hedron. The crystals are composed of parallel polymeric chains of the macrocyclic cations linked by the anions of the acid running along the [101] direction. Each polymeric chain is bonded to four neighbouring ones via water mol-ecules providing O-H⋯O hydrogen bonds to the non-coordinated carboxyl O atoms to form a three-dimensional supra-molecular network.
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