期刊
CRYSTENGCOMM
卷 15, 期 10, 页码 1853-1859出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c2ce26097b
关键词
-
资金
- Engineering Physical Science Research Council (EPSRC) [EP/F006721/1]
- Diamond Light Source
- EPSRC Engineering Instrument Pool (Hirox 3D Digital Microscope)
- EPSRC [EP/F03573X/1, EP/G005001/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/F03573X/1, EP/G005001/1] Funding Source: researchfish
The crystal structure of the diastereomeric salt 1 : 1 L-ephedrine D-tartrate (1 : 1 LD, C10H16NO+center dot 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 P2(1), with a = 18.82810(3) angstrom, b = 7.19429(2) angstrom, c = 5.73035(1) angstrom, beta = 95.9613(1)degrees, V = 772.006(3) angstrom(3), 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.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据