Redetermined crystal structure of N-(β-carb-oxy-eth-yl)-α-isoleucine

Redetermination of the crystal structure of N-(β-carb-oxy-eth-yl)-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 mol-ecule as unionized has been modified as zwitterionic in the present work....

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Published inActa crystallographica. Section E, Crystallographic communications Vol. 71; no. Pt 9; pp. o665 - o666
Main Authors Chandrarekha, M, Srinivasan, N, Krishnakumar, R V
Format Journal Article
LanguageEnglish
Published England International Union of Crystallography 01.09.2015
Subjects
amino acids
crystal structure
Data Reports
hydrogen bonding
ionization state
isoleucine
crystal structure
hydrogen bonding
ionization state
isoleucine
amino acids
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Summary:Redetermination of the crystal structure of N-(β-carb-oxy-eth-yl)-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 mol-ecule 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 inter-molecular inter-actions along with a C-H⋯O hydrogen bond. The inter-molecular inter-action pattern is a three-dimensional network. The structure was refined as a two-component perfect inversion twin.
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ISSN:2056-9890
2056-9890
DOI:10.1107/S2056989015014498