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Prediction of crystal structure of a rare monosaccharide – influence of model geometry
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M. Ďurík
Published/Copyright:
September 25, 2009
Abstract
Crystal structure of a hexagonal monosaccharide, C11H18N2O4, was succesfully predicted by potential energy minimisation. Four starting molecular models differing in ring conformations were based on similar structures and the positions of two substituents (-NH2, -CN) were found by semiempirical AM1 calculations. Generated structures were ranked according to both potential energy values and corre-sponding Rwp´s. Calculated potential energy was sensitive to changes in the geometries of the sachcharide rings as well as to the positions of substituents. Rigid body Rietveld refinements did not improve accuracy of the crystal structures with low Rwp´s and high potential energy.
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Published Online: 2009-9-25
Published in Print: 2001-8-1
© 2001 Oldenbourg Wissenschaftsverlag GmbH
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Articles in the same Issue
- In situ structure solution of helical sulphur at 3GPa and 400ºC
- Phonon dispersion curves by inelastic neutron scattering to 12 Gpa
- Self-intersecting three-periodic minimal surfaces forming one-periodic tubes or finite polyhedra
- The crystal structure of FeInGe2O7
- Crystal structure of kristiansenite: a case of class IIB twinning by metric merohedry
- The crystal structures of phenacite-type Li2(MoO4), and scheelite-type LiY(MoO4)2 and LiNd(MoO4)2
- A synchrotron X-ray diffraction analysis of near-stoichiometric LiNbO3
- Polymorphism and multiple twinning of (Et4N)2ZnCl4
- Prediction of crystal structure of a rare monosaccharide – influence of model geometry
