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Effect of pressure on the crystal structure of α-glycylglycine to 4.7 GPa; application of Hirshfeld surfaces to analyse contacts on increasing pressure by Stephen A. Moggach; David R. Allan; Simon Parsons; Lindsay Sawyer is a Chemistry article available to read on EtoBox.

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The crystal structure of α-glycylglycine (α-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 β-sheet motif observed in proteins, except that in α-GLYGLY the motif is constructed through NH...O hydrogen bonds rather than covalent amide links. Compression of α-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 β-sheet-like layers, and the largest component of the strain tensor lies in the same direction. The N...O distance in one NH...O hydrogen bond measures 2.624 (9) Å 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 s

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Author

Stephen A. Moggach; David R. Allan; Simon Parsons; Lindsay Sawyer

Publisher

International Union of Crystallography; Blackwell Publishing Inc.; International Union of Crystallography (IUCr) (ISSN 0108-7681)

Published

2006

Language

EN

Field

Chemistry (Physical Sciences)