来自木犀草的4-羟基-4-异丁基谷氨酸的内酰胺——3-羟基-3-异丁基-2-吡咯烷酮-5-羧酸的晶体结构

The crystal structure of 3-hydroxy-3-isobutyl-2-pyrrolidone-5-carboxylic acid, lactam of 4-hydroxy-4-isobutylglutamic acid from Reseda odorata L.

作者信息

Kaas K, Sorensen H

出版信息

Acta Chem Scand A. 1977;31(5):364-8. doi: 10.3891/acta.chem.scand.31a-0364.

DOI:10.3891/acta.chem.scand.31a-0364

Abstract

The relative configuration of 3-hydroxy-3-isobutyl-2-pyrrolidone-5-carboxylic acid has been determined by an X-ray crystal structure analysis. The compound crystallized in space group P212121 with two molecules in the asymmetric unit. a=16.023(3) A, b=19.349(7) A, c=6.9053(16) A. The structure was solved by direct methods using MULTAN and refined by full-matrix least-squares technique to an R of 0.137 for 645 diffractometer-collected intensities. The absolute configurations of the title compounds were deduced; the configuration of the amino acid and the lactam are 2(S), 4(S) and 3(S), 5(S), respectively.

摘要

通过X射线晶体结构分析确定了3-羟基-3-异丁基-2-吡咯烷酮-5-羧酸的相对构型。该化合物在空间群P212121中结晶，不对称单元中有两个分子。a = 16.023(3) Å，b = 19.349(7) Å，c = 6.9053(16) Å。使用MULTAN通过直接法解析结构，并通过全矩阵最小二乘法技术进行精修，对于645个衍射仪收集的强度，R值为0.137。推导了标题化合物的绝对构型；氨基酸和内酰胺的构型分别为2(S)、4(S)和3(S)、5(S)。