Redetermined structure of β-dl-me­thio­nine at 105 K: an example of the importance of freely refining the positions of the amino-group H atoms

Diffraction data were taken from the contribution named ‘β-dl-Me­thio­nine at 105 K′ by Alagar et al. [Acta Cryst. (2005 ▶). E61, o1165–o1167]. Refinement of the coordinates of the three amino H atoms, previously constrained to an idealized geometry, shows that the amino group is in fact rotated 13....

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Autor principal: Görbitz, Carl Henrik
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2014
Materias:
Research Communications
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4257275/
https://www.ncbi.nlm.nih.gov/pubmed/25484740
http://dx.doi.org/10.1107/S1600536814022223
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author Görbitz, Carl Henrik
author_facet Görbitz, Carl Henrik
author_sort Görbitz, Carl Henrik
collection PubMed
description Diffraction data were taken from the contribution named ‘β-dl-Me­thio­nine at 105 K′ by Alagar et al. [Acta Cryst. (2005 ▶). E61, o1165–o1167]. Refinement of the coordinates of the three amino H atoms, previously constrained to an idealized geometry, shows that the amino group is in fact rotated 13.5° from the perfectly staggered orientation. This apparently modest change has a profound impact on the calculated hydrogen-bond geometries.
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spelling pubmed-42572752014-12-05 Redetermined structure of β-dl-me­thio­nine at 105 K: an example of the importance of freely refining the positions of the amino-group H atoms Görbitz, Carl Henrik Acta Crystallogr Sect E Struct Rep Online Research Communications Diffraction data were taken from the contribution named ‘β-dl-Me­thio­nine at 105 K′ by Alagar et al. [Acta Cryst. (2005 ▶). E61, o1165–o1167]. Refinement of the coordinates of the three amino H atoms, previously constrained to an idealized geometry, shows that the amino group is in fact rotated 13.5° from the perfectly staggered orientation. This apparently modest change has a profound impact on the calculated hydrogen-bond geometries. International Union of Crystallography 2014-10-15 /pmc/articles/PMC4257275/ /pubmed/25484740 http://dx.doi.org/10.1107/S1600536814022223 Text en © Carl Henrik Görbitz 2014 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.
spellingShingle Research Communications
Görbitz, Carl Henrik
Redetermined structure of β-dl-me­thio­nine at 105 K: an example of the importance of freely refining the positions of the amino-group H atoms
title Redetermined structure of β-dl-me­thio­nine at 105 K: an example of the importance of freely refining the positions of the amino-group H atoms
title_full Redetermined structure of β-dl-me­thio­nine at 105 K: an example of the importance of freely refining the positions of the amino-group H atoms
title_fullStr Redetermined structure of β-dl-me­thio­nine at 105 K: an example of the importance of freely refining the positions of the amino-group H atoms
title_full_unstemmed Redetermined structure of β-dl-me­thio­nine at 105 K: an example of the importance of freely refining the positions of the amino-group H atoms
title_short Redetermined structure of β-dl-me­thio­nine at 105 K: an example of the importance of freely refining the positions of the amino-group H atoms
title_sort redetermined structure of β-dl-me­thio­nine at 105 k: an example of the importance of freely refining the positions of the amino-group h atoms
topic Research Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4257275/
https://www.ncbi.nlm.nih.gov/pubmed/25484740
http://dx.doi.org/10.1107/S1600536814022223
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