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

被引:4
|
作者
Capelli, Silvia C. [1 ]
Buergi, Hans-Beat [2 ,3 ]
Mason, Sax A. [4 ]
Jayatilaka, Dylan [5 ]
机构
[1] Univ Milan, Dipartimento Chim, I-20133 Milan, Italy
[2] Univ Bern, Dept Chem & Biochem, CH-3012 Bern, Switzerland
[3] Univ Zurich, Dept Chem, CH-8057 Zurich, Switzerland
[4] Inst Max Von Laue Paul Langevin, F-38000 Grenoble, France
[5] Univ Western Australia, Sch Chem & Biochem, Crawley, WA 6009, Australia
关键词
crystal structure; neutron diffraction; multitemperature study; glycyl-t-alanine; dipeptide; ANISOTROPIC DISPLACEMENT PARAMETERS; MOLECULES; CRYSTALS; DYNAMICS; FEATURES;
D O I
10.1107/S2053229614019809
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
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 [Cape lli et al. (2014). IUCrJ, 1, 361-3791. The flexibility of the glycyl-L-alanine molecule in the solid and the hydrogen-bonding interactions as a function of temperature are also considered.
引用
收藏
页码:949 / U129
页数:16
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