Crystal structure determining of 7-ADCA based on X-ray powder diffraction

Optimum resolution data of X-ray powder diffraction for 7-amino desacetoxy cephalosporanic acid（7-ADCA） were collected from an X＇ Pert Pro MPD diffractometer with the setup of 0.01°/s and 0.01° per step. Indexing to the crystal system and searching space group from the diffraction data were conducte...

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Bibliographic Details
Published in:Chinese science bulletin 2006-10, Vol.51 (19), p.2421-2424
Main Authors: Hu, Enping, Cheng, Qiang, Guo, Linghong, Li, Hui
Format: Article
Language:English
Subjects:
7-ADCA
XRD
晶体结构
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Summary:Optimum resolution data of X-ray powder diffraction for 7-amino desacetoxy cephalosporanic acid（7-ADCA） were collected from an X＇ Pert Pro MPD diffractometer with the setup of 0.01°/s and 0.01° per step. Indexing to the crystal system and searching space group from the diffraction data were conducted by means of the computational crystallography method. The pilot crystal models of 7-ADCA were then refined by Rietveld method to obtain the exact three-dimensional structure. The results show that the crystal structure of 7-ADCA is monoclinic, space group P21 with unit cell dimensions a=13.50 A^°, b=6.01 A^° c =5.91 A^°α= γ=90.00°,β=101.96°, z=2 and V=469.10 A^°3. The fraction coordinate of each atom in the unit cell is well located and reported.
ISSN:1001-6538
1861-9541
DOI:10.1007/s11434-006-2116-y