Abstract
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 groupP212121withZ= 4. The lattice parameters area= 19.6935(2) Å,b= 9.8338(14) Å,c= 4.63542(6) Å,V= 897.71(2) ų at 153 K, anda= 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 lowR-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.
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