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Issue 10, 2013
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Crystal structure determination by combined synchrotron powder X-ray diffraction and crystal structure prediction: 1 : 1 L-ephedrine D-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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Publication details

The article was received on 08 Jul 2012, accepted on 05 Oct 2012 and first published on 09 Oct 2012


Article type: Paper
DOI: 10.1039/C2CE26097B
Citation: CrystEngComm, 2013,15, 1853-1859
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    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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