L-2-氧代噻唑烷-4-羧酸的晶体结构

Crystal structure of L-2-oxothiazolidine-4-carboxylic acid.

作者信息

Ramasubbu N, Parthasarathy R

机构信息

Center for Crystallographic Research, Roswell Park Memorial Institute, Buffalo, NY.

出版信息

Int J Pept Protein Res. 1989 Aug;34(2):153-7. doi: 10.1111/j.1399-3011.1989.tb01505.x.

DOI:10.1111/j.1399-3011.1989.tb01505.x

PMID:2807734

Abstract

Crystals of the title compound, L-2-oxothiazolidine-4-carboxylic acid, OTC (C4H5NO3S), grown from an aqueous solution are orthorhombic, space group P2(1)2(1)2(1) with the following cell parameters at 22 +/- 3 degrees: a = 5.381(1), b = 5.961(1), c = 17.929(3)A, V = 575.1A(3), Mr = 146.2, Dc = 1.688 g.cm-3, mu = 43.9 cm-1 and Z = 4. The crystal structure was solved by the application of direct methods and refined to an R value of 0.032 for 596 reflections with I greater than 3 sigma(I). The thiazolidine ring adopts a "twist" conformation. This structure contains a short (2.619(3)A) intermolecular hydrogen bond between the carboxyl OH and the oxygen of the 2-oxo moiety, a feature common to most acyl amino acids and acyl peptides.

摘要

从水溶液中生长出的标题化合物L-2-氧代噻唑烷-4-羧酸（OTC，C4H5NO3S）晶体为正交晶系，空间群为P2(1)2(1)2(1)，在22±3℃下具有以下晶胞参数：a = 5.381(1)，b = 5.961(1)，c = 17.929(3)Å，V = 575.1Å(3)，Mr = 146.2，Dc = 1.688 g.cm-3，μ = 43.9 cm-1，Z = 4。通过直接法解析晶体结构，并对596个I大于3σ(I)的反射进行精修，R值为0.032。噻唑烷环呈“扭曲”构象。该结构在羧基OH与2-氧代部分的氧之间存在一个短的（2.619(3)Å）分子间氢键，这是大多数酰基氨基酸和酰基肽的共同特征。