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

Published online by Cambridge University Press:  11 May 2021

Carina Schlesinger ,
Edith Alig  and
Martin U. Schmidt Open the ORCID record for Martin U. Schmidt [Opens in a new window]
Carina Schlesinger
Affiliation:
Institute of Inorganic and Analytical Chemistry, Goethe University, Max-von-Laue-Str. 7, 60438Frankfurt am Main, Germany
Edith Alig
Affiliation:
Institute of Inorganic and Analytical Chemistry, Goethe University, Max-von-Laue-Str. 7, 60438Frankfurt am Main, Germany
Martin U. Schmidt*
Affiliation:
Institute of Inorganic and Analytical Chemistry, Goethe University, Max-von-Laue-Str. 7, 60438Frankfurt am Main, Germany
*
a)Author to whom correspondence should be addressed. Electronic mail: m.schmidt@chemie.uni-frankfurt.de
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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 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.

Keywords

structure determination from powder data (SDPD)X-ray powder diffractioncarmustineRietveld refinement
Type
Technical Article
Information
Powder Diffraction , Volume 36 , Issue 3 , September 2021 , pp. 148 - 150
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Copyright
Copyright © The Author(s), 2021. Published by Cambridge University Press on behalf of International Centre for Diffraction Data

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