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Redetermined crystal structure of N-(?-carb-oxy-eth-yl)-?-isoleucine.

ABSTRACT: Redetermination of the crystal structure of N-(?-carb-oxy-eth-yl)-?-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.

SUBMITTER: Chandrarekha M

PROVIDER: S-EPMC4555364 | biostudies-literature | 2015 Sep

REPOSITORIES: biostudies-literature

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

Chandrarekha M M Srinivasan N N Krishnakumar R V RV

Acta crystallographica. Section E, Crystallographic communications 20150822 Pt 9

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 ...[more]

PMID: 26396893

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