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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
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, C5 H9 Cl2 N3 O2 ) 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 P 21 21 21 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,C5 H9 氯2 ñ3 ○2 ) 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磷 21 21 21 和Z = 4. 晶格参数为一种 = 19.6935(2) 埃,b = 9.8338(14) 埃,C = 4.63542(6) 埃,五 = 897.71(2) ų 在 153 K,和一种 = 19.8522(2) 埃,b = 9.8843(15) 埃,C = 4.69793(6) 埃,五 = 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
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,C