Search results for "cocrystal"
showing 7 items of 27 documents
Syntheses, Structures, Magnetic Properties, and Density Functional Theory Magneto-Structural Correlations of Bis(μ-phenoxo) and Bis(μ-phenoxo)-μ-acet…
2013
The bis(mu-phenoxo) (FeNiIII)-Ni-II compound [Fe-III(N-3)(2)LNiII(H2O)(CH3CN)](ClO4) (1) and the bis(mu-phenoxo)-mu-acetate/bis(mu-phenoxo)-bis(mu-acetate) (FeNiII)-Ni-III compound {[Fe-III(OAc)LNiII(H2O)(mu-OAc)](0.6)center dot[(FeLNiII)-L-III(mu-OAc)(2)](0.4)}(ClO4)center dot 1.1H(2)O (2) have been synthesized from the Robson type tetraiminodiphenol macrocyclic ligand H2L, which is the [2 + 2] condensation product of 4-methyl-2,6-diformylphenol and 2,2'-dimethy1-1,3-diaminopropane. Single-crystal X-ray structures of both compounds have been determined. The cationic part of the dinuclear compound 2 is a cocrystal of the two species [Fe-III(OAc)LNiII(H2O)(mu-OAc)](+) (2A) and [(FeLNiII)-L-I…
Crystal structure of a 1:1 salt of 4-aminobenzoic acid (vitamin B10) with pyrazinoic acid
2018
The paper reports the crystal structure of novel salt of 4-aminobenzoic acid (Vitamin B10) with pyrazinoic acid.
Transition state mimics are valuable mechanistic probes for structural studies with the arginine methyltransferase CARM1
2017
Coactivator associated arginine methyltransferase 1 (CARM1) is a member of the protein arginine methyltransferase (PRMT) family and methylates a range of proteins in eukaryotic cells. Overexpression of CARM1 is implicated in a number of cancers, and it is therefore seen as a potential therapeutic target. Peptide sequences derived from the well-defined CARM1 substrate poly(A)-binding protein 1 (PABP1) were covalently linked to an adenosine moiety as in the AdoMet cofactor to generate transition state mimics. These constructs were found to be potent CARM1 inhibitors and also formed stable complexes with the enzyme. High-resolution crystal structures of CARM1 in complex with these compounds co…
Systematic Construction of Ternary Cocrystals by Orthogonal and Robust Hydrogen and Halogen Bonds
2016
A carefully designed strategy is presented for the construction of ternary cocrystals, based on the orthogonality of two supramolecular interaction modes: hydrogen bonding between crown ethers and thioureas and the halogen bonding between thioureas and perfluorohalocarbons. Tested on a set comprising two crown ethers, two thioureas and five halogen bond donors, the strategy resulted in a high, 75% success rate, with 15/20 component combinations yielding at least one cocrystal. Crystal structure analysis revealed the interplay between the hydrogen and halogen bonding motifs, also shedding light on the variables affecting their formation. peerReviewed
Crystalline forms of selected agrochemical actives : design and synthesis of cocrystals
2012
The research described in this disseration covers the crystal form screening of two analogous agrochemical actives, thiophanate-methyl and thiophanate-ethyl, as well as the discovery of seven 4-hydroxybenzoic acid cocrystals of selected agrochemical actives. Polymorphs are crystal forms of a compound that have the same composition, but a different arrangement of molecules. Cocrystals are molecular crystals composed of two or more compounds, and refer mainly to crystals which contain compounds that are solids at standard conditions. Solvates are forms that have molecules of solvent in the crystal lattice and these include hydrates, in which the solvent is water. The crystal forms of organic …
A cocrystal of two Mo(VI) complexes bearing different diastereomers of the 2,4-di-tert-butyl-6-{[(1-oxido-1-phenylpropan-2-yl)(methyl)amino]methyl}ph…
2013
The title cocrystal contains two chiral conformational diastereomers, viz. (1S,2R,RN)- and (1S,2R,SN)-, of [2,4-ditert-butyl-6-{[(1-oxido-1-phenylpropan-2-yl)(methyl)amino]- methyl}phenolato](methanol)-cis-dioxidomolybdenum(VI), [Mo(C25H35NO2)O2(CH3OH)], representing the first example of a structurally characterized molybdenum complex with enantiomerically pure ephedrine derivative ligands. The MoVI cations exhibit differently distorted octahedral coordination environments, with two oxide ligands positioned cis to each other. The remainder of the coordination comprises phenoxide, alkoxide and methanol O atoms, with an amine N atom completing the octahedron. The distinct complexes are linked…
Role of Weak Hydrogen Bonds and Halogen Bonds in 5-Halo-1,3-dimethyluracils and Their Cocrystals—A Combined Experimental and Computational Study
2016
Seven single crystals containing either N,N-dimethyluracil (DMHU) or one of its 5-halogenated derivatives (DMXU; X = F, Cl, Br, I) were prepared using N,N-dimethylformamide as the crystallization solvent. Single crystal X-ray diffraction and quantum chemical calculations carried out at the spin component scaled local MP2 level of theory were then used to study the intramolecular halogen and nonconventional hydrogen bonds present in the structures. The results were compared to and contrasted with the previously reported data for uracil and its halogenated derivatives. In particular, the intermolecular interactions in DMIU were compared to the halogen and hydrogen bonds in 5-iodouracil that, …