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Glycyl-L-alanine: A multi-temperature neutron study


Capelli, Silvia C; Bürgi, Hans-Beat; Mason, Sax A; Jayatilaka, Dylan (2014). Glycyl-L-alanine: A multi-temperature neutron study. Acta Crystallographica. Section C: Structural Chemistry, 70(10):949-952.

Abstract

Neutron diffraction data have been collected at 12, 50, 150 and 295 K for the dipeptide glycyl-L-alanine, C5H10N2O3, in order to obtain accurate positional and anisotropic displacement parameters for the H atoms. The values of these parameters serve as a benchmark for assessing the equivalent parameters obtained from a so-called Hirshfeld-atom refinement of X-ray diffraction data described elsewhere [Capelli et al. (2014). IUCrJ, 1, 361-379]. The flexibility of the glycyl-L-alanine mol­ecule in the solid and the hydrogen-bonding inter­actions as a function of temperature are also considered.

Abstract

Neutron diffraction data have been collected at 12, 50, 150 and 295 K for the dipeptide glycyl-L-alanine, C5H10N2O3, in order to obtain accurate positional and anisotropic displacement parameters for the H atoms. The values of these parameters serve as a benchmark for assessing the equivalent parameters obtained from a so-called Hirshfeld-atom refinement of X-ray diffraction data described elsewhere [Capelli et al. (2014). IUCrJ, 1, 361-379]. The flexibility of the glycyl-L-alanine mol­ecule in the solid and the hydrogen-bonding inter­actions as a function of temperature are also considered.

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Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Uncontrolled Keywords:crystal structure; neutron diffraction; multitemperature study; glycyl-L-alanine; dipeptide
Language:English
Date:2014
Deposited On:13 Feb 2015 14:08
Last Modified:08 Dec 2017 10:34
Publisher:Wiley-Blackwell Publishing, Inc.
ISSN:2053-2296
Publisher DOI:https://doi.org/10.1107/S2053229614019809

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