Experimental charge density of L-alanyl-L-prolyl-L-alanine hydrate: classical multipole and invariom approach, analysis of intra- and intermolecular topological properties.

作者: Roman Kalinowski , Birger Dittrich , Christian B. Hübschle , Carsten Paulmann , Peter Luger

DOI: 10.1107/S0108768107030388

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摘要: A high-resolution dataset of the tripeptide l-alanyl-l-prolyl-l-alanine hydrate was measured at 100 K using synchrotron radiation and CCD area detection. Electron densities were obtained from a full multipole refinement X-ray experimental data, an invariom transfer theoretical calculation. Topological atomic properties derived via AIM analysis [Atoms in Molecules; see Bader (1990). Atoms Molecules: Quantum Theory, No. 22 International Series Monographs on Chemistry, 1st ed. Oxford: Clarendon Press] these compared with each other, as well results literature other oligopeptides amino acids. By application formalism to limited resolution, its performance conventional spherical refinement, highlighting possibility aspherically modelling routine structure-determination experiments. The hydrogen-bonding scheme subject detailed according criteria Koch & Popelier [(1995), J. Phys. Chem. 99, 9747–9754] characterization Espinosa et al. [(1998), Lett. 285, 170–173; (1999), Acta Cryst. B55, 563–572; (2002), 117, 5529–5542] refined spherical-density model, which are critically compared.

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