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Crystal structure of the anticancer drug carmustine determined by X-ray powder diffraction
Powder Diffraction ( IF 0.5 ) Pub Date : 2021-05-11 , DOI: 10.1017/s0885715621000294
Carina Schlesinger , Edith Alig , Martin U. Schmidt

The structure of the anticancer drug carmustine (1,3-bis(2-chloroethyl)-1-nitrosourea, C5H9Cl2N3O2) was successfully determined from laboratory X-ray powder diffraction data recorded at 278 K and at 153 K. Carmustine crystallizes in the orthorhombic space group P212121 with Z = 4. The lattice parameters are a = 19.6935(2) Å, b = 9.8338(14) Å, c = 4.63542(6) Å, V = 897.71(2) ų at 153 K, and a = 19.8522(2) Å, b = 9.8843(15) Å, c = 4.69793(6) Å, V = 921.85(2) ų at 278 K. The Rietveld fits are very good, with low R-values and smooth difference curves of calculated and experimental powder data. The molecules form a one-dimensional hydrogen bond pattern. At room temperature, the investigated commercial sample of carmustine was amorphous.

中文翻译:

X射线粉末衍射测定抗癌药卡莫司汀的晶体结构

抗癌药卡莫司汀(1,3-双(2-氯乙基)-1-亚硝基脲,C5H92ñ32) 由在 278 K 和 153 K 记录的实验室 X 射线粉末衍射数据成功确定。卡莫司汀在正交空间群中结晶212121Z= 4. 晶格参数为一种= 19.6935(2) 埃,b= 9.8338(14) 埃,C= 4.63542(6) 埃,= 897.71(2) ų 在 153 K,和一种= 19.8522(2) 埃,b= 9.8843(15) 埃,C= 4.69793(6) 埃,= 921.85(2) ų 在 278 K。Rietveld 拟合非常好,低R-计算和实验粉末数据的值和平滑的差异曲线。分子形成一维氢键模式。在室温下,研究的卡莫司汀商业样品是无定形的。
更新日期:2021-05-11
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