Prediction of Soai Reaction Enantioselectivity Induced by Crystals of N-(2-Thienylcarbonyl)glycine
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- 作者：Damien J. Carter ; Andrew L. Rohl ; Alexander Shtukenberg ; Shudan Bian ; Chunhua Hu ; Lisa Baylon ; Bart Kahr ; Hiroko Mineki ; Koichiro Abe ; Tsuneomi Kawasaki ; Kenso Soai
- 刊名：Crystal Growth & Design
- 出版年：2012
- 出版时间：April 4, 2012
- 年：2012
- 卷：12
- 期：4
- 页码：2138-2145
- 全文大小：427K
- 年卷期：v.12,no.4(April 4, 2012)
- ISSN：1528-7505
文摘
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.