The crystal and molecular structure of ifosfamide {3-(2-chloroethyl)-2-[(2-chloroethyl)amino]perhydro-2H-1,3,2-oxazaphosphorine oxide, C7H15Cl2N2O2P}

Abstract

The crystal and molecular structure of ifosfamide has been determined by single-crystal X-ray diffraction methods. The crystals are orthorhombic, Pbca, with unit-cell dimensions: a = 13.358 (2), b = 2 I. 291 (4), and e = 8-319 (1) ,/~; Z = 8. The structure was solved by direct methods and successive Fourier synthesis. The positions of all atoms, excluding H, have been refined with anisotropic temperature factors for C, N, O, P and C1 atoms. The final R value is 0.069 for 1273 observed reftexions collected on an automatic four-circle diffractometer with Mo Ka radiation. The molecules are held together in the crystal lattice by N H . . . O hydrogen bonds. This crystal structure is compared with two other mustard-gas derivatives. 1935