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

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) A, b = 7.19429(2) A, c = 5.73035(1) A, β = 95.9613(1)°, V = 772.006(3) A3, 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.