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

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 13.5° f...

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Main Author: Carl Henrik Görbitz
Format: Article
Language:English
Published: International Union of Crystallography 2014-11-01
Series:Acta Crystallographica Section E
Subjects:
hydrogen-bond geometry
amino group
refinement model
β-DL-methionine
crystal structure
Online Access:http://scripts.iucr.org/cgi-bin/paper?S1600536814022223
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spelling doaj-b9ad0b3e39c84566a6e69ff1ab64581f2020-11-25T02:40:28ZengInternational Union of CrystallographyActa Crystallographica Section E1600-53682014-11-01701134134310.1107/S1600536814022223hb7289Redetermined structure of β-dl-methionine at 105 K: an example of the importance of freely refining the positions of the amino-group H atomsCarl Henrik Görbitz0Department of Chemistry, University of Oslo, PO Box 1033 Blindern, N-0315 Oslo, NorwayDiffraction 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.http://scripts.iucr.org/cgi-bin/paper?S1600536814022223hydrogen-bond geometryamino grouprefinement modelβ-DL-methioninecrystal structure
collection DOAJ
language English
format Article
sources DOAJ
author Carl Henrik Görbitz
spellingShingle Carl Henrik Görbitz
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
Acta Crystallographica Section E
hydrogen-bond geometry
amino group
refinement model
β-DL-methionine
crystal structure
author_facet Carl Henrik Görbitz
author_sort Carl Henrik Görbitz
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_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_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_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
publisher International Union of Crystallography
series Acta Crystallographica Section E
issn 1600-5368
publishDate 2014-11-01
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.
topic hydrogen-bond geometry
amino group
refinement model
β-DL-methionine
crystal structure
url http://scripts.iucr.org/cgi-bin/paper?S1600536814022223
work_keys_str_mv AT carlhenrikgorbitz redeterminedstructureofbdlmethionineat105kanexampleoftheimportanceoffreelyrefiningthepositionsoftheaminogrouphatoms
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