High-pressure structural study of l-α-glutamine and the use of Hirshfeld surfaces and graph-set notation to investigate the hydrogen bonding present in the structure up to 4.9 GPa

Lozano-Casal, P.; Allan, D.R.; Parsons, S.

doi:10.1107/S010876810801793X

Acta Crystallographica Section B
Acta Crystallographica
Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

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Figure 7
Hirshfeld surfaces for the ambient pressure (top) and high-pressure (bottom) structures of L-α-glutamine. Each molecule is shown with the Hirshfeld surface mapped with d_e [left; for this series mapped between 1.0 (red) and 2.0 Å (blue)] and d_norm [(mapped between −0.66 (red) and −0.89 (blue)], where d_e is the distance to the nearest atom centre exterior to the surface and d_norm is the normalized contact distance, which takes into account the van der Waals radio of the atoms. (The different interactions are labelled 1–5, as shown in the text: (1) N1⋯O3ⁱ, (2) N1⋯O3ⁱⁱ, (3) N1⋯O2, (4) N2⋯O2, (5) N2⋯O1.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 64| Part 4| August 2008| Pages 466-475

https://doi.org/10.1107/S010876810801793X

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