1,721,135 research outputs found
6-bromo-n-(3-(difluoromethyl)phenyl)quinolin-4-amine
No full textA routine synthesis was performed to furnish the title compound which incorporates a versatile difluoromethyl group on the aniline substitution of a 4-anilinoquinoline kinase inhibitor motif. In addition, the small molecule crystal structure (of the HCL salt) was solved, which uncovered that the difluoromethyl group was disordered within the packing arrangement and also a 126.08(7)_out of plane character between the respective ring systems within the molecule. The compound was fully characterized with 1H/13C-NMR and high-resolution mass spectra (HRMS), with the procedures described.</p
6-Bromo-N-(2-methyl-2H-benzo[d][1,2,3]triazol-5-yl)quinolin-4-amine
No full textWe describe a straightforward synthesis of the title compound, incorporating a relatively rare 2-methyl-2H-1,2,3-triazole heterocylic motif as a potential kinase inhibitor motif. The small molecule crystal structure has been resolved, revealing an interesting packing arrangement and overall conformation. We also performed routine characterization with 1H/13C-NMR and liquid chromatography (LC) and high-resolution mass spectra (HRMS)
The synthesis of tetrafluorinated aminosugars
No full textThe synthesis of two tetrafluorinated 4-aminosugars, 4-amino-2,3,4-trideoxy-2,2,3,3-tetrafluoro-d-erythro-hexopyranose hydrochloride (7•HCl) and 4-amino-2,3,4-trideoxy-2,2,3,3-tetrafluoro-d-threo-hexopyranose hydrochloride (8•HCl), is described. The amino group in ?-position of a CF2(CF2) group is proposed as a mimic for the hydrogen bond accepting capacity of an alcohol group in an unfluorinated sugar. The synthesis of the two sugars was achieved in 4 steps each from the sulfinylimine diastereoisomers of d-glyceraldehyde
The same but different: isostructural polymorphs and the case of 3-chloromandelic acid
No full textThe expression "isostructural polymorphs" would appear to be an impossible combination of two mutually incompatible words. "Isostructural" implies a high degree of structural similarity; however, conversely, "polymorph" implies structural distinguishability. The structures of two newly determined polymorphs of 3-chloromandelic acid nevertheless justify the use of this expression, for they differ only in crystal symmetry and hardly at all in molecular position or conformation within the crystalline lattice. We demonstrate that parameters derived by the XPac program can be useful in establishing the limits of isostructurality
Crown ether appended amidopyrrole clefts
No full textTwo new pyrrole amide-crown ether conjugates have been synthesised and their anion complexation properties studied in the absence and presence of stoichiometric quantities of sodium or caesium cations. Certain anions are sequestered by the metal cation in DMSO-d6 (0.5% water) however in one case a 4.7 fold increase in the fluoride affinity of the receptor was observed upon addition of caesium cations
Structural variability and thermally-induced mesomorphisms in complexes of copper(II) with 4-halobenzoates, 2,2'-bipyridine and 4,4'-bis(dodecyl)-2,2'-bipyridine
No full text[Cu2(4-XC6H4COO)4(C2H5OH)2] (X = F, Br) reacted with 2,2′-bipyridine (bpy) to form mononuclear complexes [Cu(4-FC6H4COO)2 (bpy)(H2O)] (1) and [Cu(4-BrC6H4COO)2(bpy)(H2O)]·H2O (2), respectively. These complexes formed single crystals. Complex 1 crystallized in the orthorhombic Pccn space group, while 2 crystallized in the triclinic P-1 space group. In addition, [Cu2(4-XC6H4COO)4(C2H5OH)2] (X = F, Cl, Br, I) reacted with 4,4'-bis(dodecyl)-2,2'-bipyridine (L) to form mononuclear complexes [Cu(4-FC6H4COO)2(L)]·H2O (3), [Cu(4-ClC6H4COO)2(L)]·½H2O (4) and [Cu(4-BrC6H4COO)2(L)]·½H2O (5), and a dinuclear complex, [Cu2(4-IC6H4COO)4(L)2] (6), respectively. Complex 3 was a semisolid at room temperature, while 4-6 formed single crystals. Complexes 4 and 5 crystallized in the triclinic P-1 space group, while 6 crystallized in the monoclinic P21/c space group. Complexes 4-6 suffered structural changes on heating to form dinuclear thermotropic metallomesogenic complexes. The electronic effect of halogens and linear alkyl chains were studied towards their molecular structures and mesomorphisms
An air and moisture stable boat shaped hydroxo-bridged ruthenium(II) binuclear complex for the catalytic hydrogenation of CO<sub>2</sub>
Full text linkA new hydroxo-bridged ruthenium (II) complex [{Ru(η6-p-cymene)(iPr2P−O)}2(μ-OH)]Cl (2) has fortuitously been isolated from the reaction between the known ruthenium(II) complex [RuCl2(η6-p-cymene)(iPr2P-OH)] (1) in either CDCl3 or CHCl3 solutions in the presence of excess DBU (1,8-diazabicyclo(5.4.0)undec-7-ene) at room temperature. Complex 2 is only formed under specific conditions as an orange-colored air and moisture stable binuclear complex. It is formed via the deprotonation of the P−OH unit in [RuCl2(η6-p-cymene)(iPr2P-OH)]. Complex 2 has been fully characterized by spectroscopic and analytical methods. Its structure was determined by single crystal X-ray diffraction which reveals a boat-shaped motif containing a bridging hydroxide unit which undergoes hydrogen bonding with a chloride counterion. Complex 2 was utilized as a catalyst for the hydrogenation of CO2 to formic acid salt using molecular hydrogen. The catalytic reactions were performed at 100 °C in THF in the presence of DBU as a base to isolate [DBU+H][OC(O)H] salt as the final product. Using catalyst loadings down to 0.01 mol%, it was possible to hydrogenate gaseous CO2 with TONs up to 9900.</p
Adding to the family of copper complexes featuring borohydride ligands based on 2-mercaptopyridyl units
No full textBorohydride ligands featuring multiple pendant donor functionalities have been prevalent in the chemical literature for many decades now. More recent times has seen their development into new families of so-called soft scorpionates, for example, those featuring sulfur based donors. Despite all of these developments, those ligands containing just one pendant group are rare. This article explores one ligand family based on the 2-mercaptopyridine heterocycle. The coordination chemistry of the monosubstituted ligand, [H3B(mp)]− (mp = 2-mercaptopyridyl), has been explored. Reaction of Na[BH3(mp)] with one equivalent of Cu(I)Cl in the presence of either triphenylphosphine or tricyclohexylphosphine co-ligands leads to the formation of [Cu{H3B(mp)}(PR3)] (R = Ph, 1; Cy, 2), respectively. Structural characterization confirms a κ3-S,H,H coordination mode for the borohydride-based ligand within 1 and 2, involving a dihydroborate bridging interaction (BH2Cu) with the copper center
Singlet spin order in spin pairs coupled via non-bonded interactions
No full textFluorine spin pairs that are constrained in spatial proximity show large scalar spin-spin couplings, despite the atoms being separated by several bonds. This is due to a non-bonded atomic interaction related to partial overlapping of fluorine p-orbitals. In this paper we exploit this phenomenon to create long-lived singlet spin order on the fluorine spin pair. This form of order, which, in this example molecule, is more than an order of magnitude longer than longitudinal order, has the potential to be useful in magnetic resonance imaging and molecular tracing experiments, because of the lack of endogenous fluorine in the human body and the high sensitivity achievable in 19 F NMR
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