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Issue 10, 2013
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Crystal structure determination by combined synchrotronpowder X-ray diffraction and crystal structure prediction: 1 : 1 l-ephedrined-tartrate

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Abstract

The crystal structure of the diastereomeric salt 1 : 1 L-ephedrine D-tartrate (1 : 1 LD, C10H16NO+·C4H5O6) was determined from high-resolution synchrotron powder X-ray diffraction (PXRD) data using global optimization in direct space (parallel tempering) together with computational modelling to locate hydrogen positions and refined by the Rietveld method. The structure is monoclinic, space group P21, with a = 18.82810(3) Å, b = 7.19429(2) Å, c = 5.73035(1) Å, β = 95.9613(1)°, V = 772.006(3) Å3, and Z = 2. Computational prediction of organic salt structures, especially hydrogen positions, is a valuable complementary technique to PXRD for the final stages of structure determination.

Graphical abstract: Crystal structure determination by combined synchrotron powder X-ray diffraction and crystal structure prediction: 1 : 1 l-ephedrine d-tartrate

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Supplementary files

Article information


Submitted
08 Jul 2012
Accepted
05 Oct 2012
First published
09 Oct 2012

CrystEngComm, 2013,15, 1853-1859
Article type
Paper

Crystal structure determination by combined synchrotron powder X-ray diffraction and crystal structure prediction: 1 : 1 L-ephedrine D-tartrate

H. Wu, M. Habgood, J. E. Parker, N. Reeves-McLaren, J. K. Cockcroft, M. Vickers, A. R. West and A. G. Jones, CrystEngComm, 2013, 15, 1853
DOI: 10.1039/C2CE26097B

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