Prediction of Soai Reaction Enantioselectivity Induced by Crystals of N-(2-Thienylcarbonyl)glycine

The enantioselectivity of the autocatalytic alkylation of 2-tert-butylpyrimidyl-5-carbaldehyde, initiated by chiral crystals of N-(2-thienylcarbonyl)glycine, is predicted computationally. The results are in accord with the correlation of the stereochemical outcome of the reaction and the absolute st...

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Veröffentlicht in:	Crystal growth & design 2012-04, Vol.12 (4), p.2138-2145
Hauptverfasser:	Carter, Damien J, Rohl, Andrew L, Shtukenberg, Alexander, Bian, Shudan, Hu, Chunhua, Baylon, Lisa, Kahr, Bart, Mineki, Hiroko, Abe, Koichiro, Kawasaki, Tsuneomi, Soai, Kenso
Format:	Artikel
Sprache:	eng
Schlagworte:	Condensed matter: structure, mechanical and thermal properties Cross-disciplinary physics: materials science rheology Exact sciences and technology Materials science Organic compounds Other materials Physics Specific materials Structure of solids and liquids crystallography Structure of specific crystalline solids
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Beschreibung
Zusammenfassung:	The enantioselectivity of the autocatalytic alkylation of 2-tert-butylpyrimidyl-5-carbaldehyde, initiated by chiral crystals of N-(2-thienylcarbonyl)glycine, is predicted computationally. The results are in accord with the correlation of the stereochemical outcome of the reaction and the absolute structure of the crystals determined by the anomalous dispersion of X-rays and circular dichroism spectroscopy.
ISSN:	1528-7483 1528-7505
DOI:	10.1021/cg300207d