Redetermined crystal structure of N-(β-carb­oxy­eth­yl)-α-isoleucine

Acta Crystallographica Section E: Crystallographic Communications

Srinivasan, N.¹  Chandrarekha, M.¹  Krishnakumar, R.V.¹ 

[1] Department of Physics, Thiagarajar College, Madurai 625 009, Tamil Nadu, India

关键词: CRYSTAL STRUCTURE;    AMINO ACIDS;    IONIZATION STATE;    HYDROGEN BONDING;    ISOLEUCINE;   

DOI  :  10.1107/S2056989015014498

学科分类：数学（综合）

来源: International Union of Crystallography

【 摘 要 】

Redetermination of the crystal structure of N-(β-carb­oxy­eth­yl)-α-isoleucine, C9H18N2O3, reported earlier by Nehls et al. [Acta Cryst. (2013), E69, o172–o173], was undertaken in which the ionization state assigned to the mol­ecule as unionized has been modified as zwitterionic in the present work. Single-crystal X-ray intensity data obtained from freshly grown crystals and freely refining the amino H atoms provide enhanced refinement and structural parameters, particularly the hydrogen-bonding scheme. N—H⋯O hydrogen bonds dominate the inter­molecular inter­actions along with a C—H⋯O hydrogen bond. The inter­molecular inter­action pattern is a three-dimensional network. The structure was refined as a two-component perfect inversion twin.

【 授权许可】

CC BY