Search results for "Cocrystal"
showing 10 items of 27 documents
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…
Nikotīnamīda un dikarbonskābju kokristālu tvaikķīmiskas veidošanās izpēte
2016
Nikotīnamīda un dikarbonskābju kokristālu tvaikķīmiskas veidošanās izpēte. Ķeķe A., darba vadītāja vadošā pētniece Dr. chem. Orola L. Bakalaura darbs, 41 lappuses, 27 attēli, 1 tabula, 40 literatūras avoti. Latviešu valodā. Darbā veikta nikotīnamīda kokristālu tvaikķīmiska iegūšana ar dažādām dikarbonskābēm (malonskābi, dzintarskābi, glutārskābi, adipīnskābi, pimelīnskābi, suberīnskābi, azelaīnskābi, sebacīnskābi). Iegūtie kokristāli analizēti, izmantojot pulvera rentgendifraktometrijas metode. Kokristālu pārvēršanās pakāpes noteikšanai izmantoja tādas kvantatīvās analīzes metodes kā pilna profila analīzi un Ritvelda metodi.
Isolation of Two Different Ni2Zn Complexes with an Unprecedented Cocrystal Formed by One of Them and a “Coordination Positional Isomer” of the Other
2013
A new homometallic trinuclear Ni(II) complex [(NiL)2Ni(NCS)2] (1) and three heterometallic trinuclear Ni(II)-Zn(II)-Ni(II) complexes [(NiL)2Zn(NCS)2] (2), [(NiL)2Zn(NCS)2(CH3OH)2]·2CH3OH (3) and {[(NiL)2Zn(NCS)2(CH3OH)2]} {[(NiL)2Zn(NCS)2]} (4) have been synthesized by using the "complex as ligand" approach with the "metalloligand" [NiL] (H2L = N,N'-bis(salicylidene)-1,3-propanediamine) and thiocyanate in different ratios. All the complexes have been structurally and magnetically characterized. In the isomorphous complexes 1 and 2, the two terminal square planar Ni atoms and the central octahedral nickel atom (in 1) or zinc atom (in 2) are arranged in a bent structure where two cis κN-SCN(-…
Assembly and dichroism of a four-component halogen-bonded metal-organic cocrystal salt solvate involving dicyanoaurate(I) acceptors
2017
We describe the use of dicyanoaurate ions as linear ditopic metal–organic acceptors for the halogen bond-driven assembly of a dichroic metal–organic cocrystal based on azobenzene chromophores. Structural analysis by single crystal X-ray diffraction revealed that the material is a four-component solid, consisting of anticipated anionic metal–organic halogen-bonded chains based on dicyanoaurate ions, as well as complex potassium-based cations and discrete molecules of the crown ether 15-crown-5. Importantly, the structural analysis revealed the parallel alignment of the halogen-bonded chains required for dichroic behaviour, confirming that crystal engineering principles developed for the desi…
Studies of Nature of Uncommon Bifurcated I–I···(I–M) Metal-Involving Noncovalent Interaction in Palladium(II) and Platinum(II) Isocyanide Cocrystals
2021
Two isostructural trans-[MI2(CNXyl)2]·I2 (M = Pd or Pt; CNXyl = 2,6-dimethylphenyl isocyanide) metallopolymeric cocrystals containing uncommon bifurcated iodine···(metal–iodide) contact were obtained. In addition to classical halogen bonding, single-crystal X-ray diffraction analysis revealed a rare type of metal-involved stabilizing contact in both cocrystals. The nature of the noncovalent contact was studied computationally (via DFT, electrostatic surface potential, electron localization function, quantum theory of atoms in molecules, and noncovalent interactions plot methods). Studies confirmed that the I···I halogen bond is the strongest noncovalent interaction in the systems, followed …
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, …
N-(6-Methylpyridin-2-yl)mesitylenesulfonamide and acetic acid--a salt, a cocrystal or both?
2015
In the solid obtained fromN-(6-methylpyridin-2-yl)mesitylenesulfonamide and acetic acid, the constituents interactviatwo N—H...O hydrogen bonds. The H atom situated in one of these short contacts is disordered over two positions: one of these positions is formally associated with an adduct of the neutral sulfonamide molecule and the neutral acetic acid molecule, and corresponds to a cocrystal, while the alternative site is associated with salt formation between a protonated sulfonamide molecule and deprotonated acetic acid molecule. Site-occupancy refinements and electron densities from difference Fourier maps suggest a trend with temperature, albeit of limited significance; the cocrystal i…
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…
Cocrystal trimorphism as a consequence of the orthogonality of halogen- and hydrogen-bonds synthons.
2019
True trimorphic cocrystals, i.e. multi-component molecular crystals of identical composition that exhibit three polymorphic structures, are exceedingly rare and so far no halogen-bonded cocrystal system has been reported to exhibit trimorphism. Here we describe a unique example of a trimorphic cocrystal exhibiting both hydrogen and halogen bonds in which the differences between polymorphs reveal their orthogonality, evident by the apparently independent variation of well-defined hydrogen- and halogen-bonded motifs. peerReviewed
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.