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4 results for “atroposelective synthesis”
MD setup data for ansamer amanitin derivatives and precursors for atroposelective synthesis
<p>Setup files to reproduce the MD simulations for the amanitin derivatives <strong>4a </strong>and <strong>4b</strong> as well as the precursors <strong>3b</strong> and <strong>3c. </strong>The MD simulations were part of the study:</p> <p>G. Yao, S. Kosol, M. T. Wenz, E. Irran, B. G. Keller, O. Trapp, R. D. Süssmuth, <em>ChemRxiv</em> 2022, DOI 10.26434/chemrxiv-2022-ll8lq.</p> <p>For further instructions on the files, please refer to '0_README'.</p>
Simulated structures of ansamer amanitin derivatives and precursors for atroposelective synthesis
<p>a-amanitin and its derivatives are eight-membered, cyclic peptides that are additionally bridged with a tryptathionine cross-link. Their synthesis sometimes yields isomers, which haven't been classified unambiguously so far. Until now, it was not clear whether these isomers differing in the positioning of the trpytathionine bridge indeed exist and if yes, under which conditions they are formed and how they shall be named. In our work, we therefore investigated the occurrence of these isomers. We have identified the structure and the dynamics of the amanitin derivative <strong>4a </strong>and its isomer <strong>4b</strong>. Investigating the impact of the macrocyclisation site on the occurrence of this isomer, we published an optimised strategy for atroposelective synthesis (including precursors <strong>3b</strong> and <strong>3c</strong>).</p> <p>Here, we present the simulated structures of the ansamers <strong>4a</strong> and <strong>4b</strong>, which both are in very good agreement to crystal data, together with the precursors <strong>3b</strong> and <strong>3c</strong>. <strong>4a</strong> and <strong>4b</strong> are the amanitin derivatives, for whose classification we propose the term <em>ansamers</em>.</p> <p>For further instructions, please refer to 'README'.</p> <p>For the files required to reproduce the MD simulations, please refer to the Zenodo repository '<em>MD setup data for ansamer amanitin derivatives and precursors for atroposelective synthesis</em>' available under DOI: 10.5281/zenodo.7125315. </p>
Elucidation of the Atroposelectivity in the Synthesis of Axially Chiral Thiohydantoin Derivatives
<p>Recently, Sarigul and Dogan have synthesized a number of enantiomerically enriched axially chiral atropoisomeric 2-thiohydantoins by the reaction of L-amino acid ester salts and <em>o</em>-aryl isothiocyanates in the presence of triethyl amine (TEA) in dichloromethane. The nonaxially chiral derivative 5-methyl-3-phenyl-2-thiohydantoin gave a racemic product whereas the axially chiral 5-methyl-3-<em>o</em>-bromophenyl-2-thiohydantoin was less prone to racemize at C<sub>5</sub> of the heterocyclic ring. In this study, we present a computational study (M06-2X/6-311+G(d,p) for C, H, O, N and S; M06-2X/6-311++G(3df,3pd) for Br) in order to propose plausible mechanisms for the racemization and cyclization steps for 2-thiohydantoin derivatives. The study includes rationalization based on steric as well as the electrostatic effects to elucidate the epimerization differences at C<sub>5</sub>.</p>
Catalytic atroposelective synthesis of axially chiral benzonitriles via chirality control during bond dissociation and CN group formation
<p>This folder /optimized_xyz_structures/ contains the geometries (in .xyz format together with the gas-phase energy, E) accompanying the paper</p> <p>"Catalytic atroposelective synthesis of axially chiral benzonitriles via chirality control during bond dissociation and CN group formation"</p> <p> </p> <p>Where conformers occur, they are always named from the lowest Gibbs energy to the highest in ascending order from c1, c2, ...</p> <p>This folder has the following structure and they correspond to the raw data in the SI:</p> <p>/full_system/ </p> <p> --> contains DFT-optimized structures for the computational study of the key rate-determining step of the full system used in the experimental study. </p> <p>/model_system/ </p> <p> --> contains DFT-optimized structures for the model system used in the computational study of the reaction mechanism. </p>
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