Effect of pressure on the crystal structure of α-glycylglycine to 4.7 GPa;: application of Hirshfeld surfaces to analyse contacts on increasing pressure

被引:31
作者
Moggach, SA
Allan, DR
Parsons, S
Sawyer, L
机构
[1] Univ Edinburgh, Sch Chem, Edinburgh EH9 3JJ, Midlothian, Scotland
[2] Univ Edinburgh, Ctr Sci Extreme Condit, Edinburgh EH9 3JJ, Midlothian, Scotland
[3] Univ Edinburgh, Inst Cell & Mol Biol, Edinburgh EH9 3JR, Midlothian, Scotland
[4] Univ Edinburgh, Ctr Sci Extrme Condit, Edinburgh EH9 3JR, Midlothian, Scotland
来源
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE | 2006年 / 62卷
关键词
D O I
10.1107/S0108768105042072
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
The crystal structure of alpha-glycylglycine (alpha-GLYGLY) has been determined at room temperature at pressures between 1.4 and 4.7 GPa. The structure can be considered to consist of layers. The arrangement of molecules within each layer resembles the antiparallel beta-sheet motif observed in proteins, except that in alpha-GLYGLY the motif is constructed through NH center dot center dot center dot O hydrogen bonds rather than covalent amide links. Compression of alpha-GLYGLY proceeds via the reduction in void sizes. Voids close in such a way as to decrease the distances of stabilizing interactions such as hydrogen bonds and dipolar contacts. The largest reductions in interaction distances tend to occur for those contacts which are longest at ambient pressure. These longer interactions are formed between the beta-sheet-like layers, and the largest component of the strain tensor lies in the same direction. The N center dot center dot center dot O distance in one NH center dot center dot center dot O hydrogen bond measures 2.624 (9) angstrom at 4.7 GPa. This is very short for this kind of interaction and the crystal begins to break up above 5.4 GPa, presumably as the result of a phase transition. The changes that occur have been analysed using Hirshfeld surfaces. Changes in the appearance of these surfaces enable rapid assessment of the structural changes that occur on compression.
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页码:310 / 320
页数:11
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