基于高分辨率X射线粉末衍射数据的β-三肉豆蔻酸甘油酯和β-三硬脂酸甘油酯结构
Structure of beta-trimyristin and beta-tristearin from high-resolution X-ray powder diffraction data.
作者信息
van Langevelde A, Peschar R, Schenk H
机构信息
Laboratory for Crystallography, Institute of Molecular Chemistry (IMC), Universiteit van Amsterdam, Nieuwe Achtergracht 166, 1018 WV Amsterdam, The Netherlands.
出版信息
Acta Crystallogr B. 2001 Jun;57(Pt 3):372-7. doi: 10.1107/s0108768100019121. Epub 2001 Jun 1.
The crystal structures of beta-1,2,3-tritetradecanoylglycerol (beta-trimyristin or beta-MMM) and beta-1,2,3-trioctadecanoylglycerol (beta-tristearin or beta-SSS) have been determined from high-resolution synchrotron X-ray powder diffraction data. Grid search and Rietveld refinement have been used to determine and refine the structure, respectively. Both substances crystallize in space group P1; with Z = 2. The unit-cell parameters for beta-MMM are a = 12.0626 (6), b = 41.714 (1), c = 5.4588 (3) A, alpha = 73.388 (4), beta = 100.408 (5) and gamma = 118.274 (4) degrees. For beta-SSS the unit-cell parameters are a = 12.0053 (7), b = 51.902 (2), c = 5.4450 (3) A, alpha = 73.752 (5), beta = 100.256 (6) and gamma = 117.691 (5) degrees. Soft-distance restraints have been applied to the molecules during refinement. For beta-MMM the final R(p) value obtained is 0.053 and for beta-SSS the final R(p) value is 0.041.
已根据高分辨率同步加速器X射线粉末衍射数据确定了β-1,2,3-三十四烷酰甘油（β-三肉豆蔻精或β-MMM）和β-1,2,3-三硬脂酰甘油（β-三硬脂精或β-SSS）的晶体结构。分别使用网格搜索和Rietveld精修来确定和精修结构。两种物质均在空间群P1中结晶；Z = 2。β-MMM的晶胞参数为a = 12.0626 (6)，b = 41.714 (1)，c = 5.4588 (3) Å，α = 73.388 (4)，β = 100.408 (5)，γ = 118.274 (4)°。对于β-SSS，晶胞参数为a = 12.0053 (7)，b = 51.902 (2)，c = 5.4450 (3) Å，α = 73.752 (5)，β = 100.256 (6)，γ = 117.691 (5)°。在精修过程中对分子应用了软距离限制。对于β-MMM，获得的最终R(p)值为0.053，对于β-SSS，最终R(p)值为0.041。
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