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  • Title: Molecular structure of 1-(2-chloroethyl)-3-(trans-4-methylcyclohexyl)-1-nitrosourea.
    Author: Smith HW, Camerman A, Camerman N.
    Journal: J Med Chem; 1978 May; 21(5):468-71. PubMed ID: 660592.
    Abstract:
    The three-dimensional structure of 1-(2-chloroethyl)-3-(trans-4-methylcyclohexyl)-1-nitrosourea (MeCCNU, NSC-95441), an effective antitumor agent, has been determined by single-crystal x-ray diffraction. MeCCNU crystallizes in monoclinic space group P21/c, with cell dimensions a = 12.387, b = 10.810, and c = 10 .198 A , beta = 102.62 degrees , and Z = four molecules per unit cell. The structure was solved by direct phasing procedures and refinement by anisotropic least squares converged at a discrepancy index R = 0.065. The cyclohexyl ring is in the chair conformation with the plane of the nitrosourea moiety twisted approximately 90 degrees from the cyclohexyl ring. The carbon-nitrogen bonds of the urea group are significantly asymmetric.
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