IUCr journals

Structural analysis and multipole modelling of quercetin monohydrate – a quantitative and comparative study

Acta Cryst. (2011). B67, 63–78 (doi.org/10.1107/S0108768110041996)

[Electrostatic potential] Electrostatic potential mapped on the 0.001 e bohr−3 isosurface of the electron density in the quercetin molecule.

The application of the aspherical structure factors computed from the extended experimental database of the electron-density parameters is presented. The multipolar charge density was transferred to the new crystal structure of quercetin monohydrate. The improvement of the geometrical parameters over the independent atom model was assessed with respect to the average neutron X–H distances. The resulting electron density was compared with the multipolar atom model obtained from the theoretical calculations. Comparison of these two models shows good correlation between electron-density distributions and derived quantities.

S. Domagala, P. Munshi, M. Ahmed, B. Guillot and C. Jelsch