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Publication Detail
Crystal structure determination by combined synchrotron powder X-ray diffraction and crystal structure prediction: 1:1 l-ephedrine d-tartrate
  • Publication Type:
    Journal article
  • Publication Sub Type:
    Journal Article
  • Authors:
    Wu H, Habgood M, Parker JE, Reeves-Mclaren N, Cockcroft JK, Vickers M, West AR, Jones AG
  • Publication date:
    14/03/2013
  • Pagination:
    1853, 1859
  • Journal:
    CrystEngComm
  • Volume:
    15
  • Issue:
    10
  • Language:
    eng
Abstract
The crystal structure of the diastereomeric salt 1:1 l-ephedrine d-tartrate (1:1 ld, C10H16NO+·C4H 5O6-) 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. © 2013 The Royal Society of Chemistry.
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