Search results for "Alkane stereochemistry"
showing 9 items of 9 documents
1-Benzyloxy-1H-benzotriazole
2012
In the title compound, C13H11N3O, the dihedral angle between the benzotriazole ring system [maximum deviation = 0.027 (16) Å] and the benzene ring is 10.28 (9)°. The C—C—O—N bond adopts an anti conformation [torsion angle = −177.11 (16)°]. In the crystal, the molecules interact via weak C—H...π interactions and aromatic π–π stacking [centroid-to-centroid distance = 3.731 (12) Å].
Influence of Copper(II) and Nickel(II) Ions in the Topology of Systems Based on a Flexible Bis-Oxamate and Bipyridine Building Blocks
2014
Single crystals of the mononuclear bis-oxamate nickel(II) complex [Ni(bipy)(H2edpba)]·dmso (1) are obtained by reacting [Ni(bipy)Cl2]·H2O and the flexible K2(H2edpba) ligand [bipy = 2,2′-bipyridine; H4edpba = N,N′-2,2′-ethylenediphenylenebis(oxamic acid)]. The reaction of 1 with copper(II) ions resulted in two products in which the replacement of the nickel(II) ion by copper(II) took place: the chain compound [Cu(bipy)(H2edpba)]n·3nH2O·ndmso [dmso = dimethyl sulfoxide] (2) and the analogous chain compound without dmso crystallization molecules [Cu(bipy)(H2edpba)]n·1.5nH2O (3a) in its polycrystalline form. The reaction of [Cu(bipy)Cl2] and K2(H2edpba) yielded single crystals of [Cu(bipy)(H2e…
Conformational polymorphs of 1,1,2,2-tetrachloroethane: pressure vs. temperature.
2011
Directional Cl···Cl type I and II interactions govern the low-density aggregation of 1,1,2,2-tetrachloroethane molecules in synclinal conformation in the crystalline state at low temperature, whereas the dense molecular packing in high-pressure is achieved for the antiperiplanar conformers and electrostatically less favored Cl···Cl contacts. The mechanism of transformation between loose and dense associations involves the collapse of Cl···Cl contacts and conformational conversion.
[3.3]Metacyclophane mit anti ‐Konformation
1992
[3.3]Metacyclophanes with anti Conformation The [3.3]metacyclophanes 5 and 9 with prevailing anti conformation were prepared by using different cyclisation techniques. 1H-NMR studies and X-ray structure analyses of both phanes 5 and 9 prove their unprecedented conformations.
Multielectron transfer in a dicopper(II) anthraquinophane.
2013
The new dinuclear copper(II) metallacyclophane with the non-innocent N,N'-1,4-bis(oxamate)-9,10-anthraquinone bridging ligand possesses a dual multielectron redox behavior featuring stepwise one-electron oxidation of the antiferromagnetically coupled Cu(II) ions and two-electron reduction of the anthraquinone spacers in a π-stacked anti conformation.
Structure Determination of Photoproducts of Anthracenes with (Arylmethoxymethyl) Sidechains
2007
Irradiation of 9-(arylmethoxymethyl)anthracenes 3 leads either to a cyclomer and cyclodimer mixture (3a 4a,5a), to selectively formed dimers (3b 5b), or a selectively formed cyclomer (3c 4c). The [4π+4π]cyclodimerization is under the conditions used a regioselective head-to-tail process. In the crystals of the dimers 5a,b, the sidechains are attached in an antiperiplanar position related to the CC bonds generated in the dimerization. In solutions, however, the structures consist of three rotamers the equilibration of which was studied by temperature-dependent NMR spectra. (© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2007)
Substituted methyl 5β-cholan-24-oates. I—17O NMR spectral characterization
1994
Methyl esters of four common bile acids, 3α-hydroxy-5-β-cholan-24-oic (lithocholic) acid, 3α, 7α-dihydroxy-5β-cholan-24-oic (chenodeoxycholic) acid, 3α,12α-dihydroxy-5β-cholan-24-oic (deoxycholic) acid and 3α,7α,12α-trihydroxy-5β-cholan-24-oic (cholic) acid, and 14 acetylated, trifluoroacetylated, mesylated and oxo derivatives of methyl 5β-cholan-24-oates were prepared and their 17O NMR spectra recorded. In spite of their relatively high molecular masses and the rigid molecular structure of the steroid skeleton, most of the oxygens included in these structures gave well resolved 17O NMR resonance lines at natural abundance in 0.25–0.5 M acetonitrile solutions at 75°C. In agreement with the …
Pressure dependence in the methyl vinyl ketone + OH and methacrolein + OH oxidation reactions: an electronic structure study.
2005
High-level electronic structure calculations were carried out for the study of the reaction pathways in the OH-initiated oxidations of methyl vinyl ketone (MVK) and methacrolein (MACR). For the two conformers of MVK (called synperiplanar and antiperiplanar), the addition channels of OH to the terminal and central carbon atom of the double bond dominate the overall rate constant, whereas the abstraction of the methyl hydrogen atoms has no significant kinetic role. In the case of MACR, only the antiperiplanar conformer is important in its reactivity. In addition, the lower Gibbs free energy barrier for MACR corresponds to the aldehydic hydrogen abstraction reaction, which will be somewhat mor…
Coupling of the guanosine glycosidic bond conformation and the ribonucleotide cleavage reaction: implications for barnase catalysis.
2007
To examine the possible relationship of guanine-dependent GpA conformations with ribonucleotide cleavage, two potential of mean force (PMF) calculations were performed in aqueous solution. In the first calculation, the guanosine glycosidic (Gχ) angle was used as the reaction coordinate, and computations were performed on two GpA ionic species: protonated (neutral) or deprotonated (negatively charged) guanosine ribose O2 ′. Similar energetic profiles featuring two minima corresponding to the anti and syn Gχ regions were obtained for both ionic forms. For both forms the anti conformation was more stable than the syn, and barriers of ∼4 kcal/mol were obtained for the anti → syn transition. Str…