Crystal structure of the anticancer drug carmustine determined by X-ray powder diffraction

被引：4

作者：

Schlesinger, Carina ^{[1
]}

Alig, Edith ^{[1
]}

Schmidt, Martin U. ^{[1
]}

机构：

[1] Goethe Univ, Inst Inorgan & Analyt Chem, Max von Laue Str 7, D-60438 Frankfurt, Germany

来源：

POWDER DIFFRACTION | 2021年 / 36卷 / 03期

关键词：

structure determination from powder data (SDPD); X-ray powder diffraction; carmustine; Rietveld refinement;

D O I：

10.1017/S0885715621000294

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

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 P2(1)2(1)2(1) with Z = 4. The lattice parameters are a = 19.6935(2) angstrom, b = 9.8338(14) angstrom, c = 4.63542(6) angstrom, V = 897.71(2) angstrom(3) at 153 K, and a = 19.8522(2) angstrom, b = 9.8843(15) angstrom, c = 4.69793(6) angstrom, V = 921.85(2) angstrom(3) 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.

引用

页码：148 / 150

页数：3

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