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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Bibliographic Details
Published in:Acta crystallographica. Section E, Crystallographic communications Crystallographic communications, 2015-09, Vol.71 (Pt 9), p.o665-o666
Main Authors: Chandrarekha, M, Srinivasan, N, Krishnakumar, R V
Format: Article
Language:English
Subjects:
amino acids
crystal structure
Data Reports
hydrogen bonding
ionization state
isoleucine
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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.
ISSN:2056-9890
2056-9890
DOI:10.1107/S2056989015014498