Deformation of the Adamantane Skeleton By Substitution - Crystal-structure of 1-methylsulfonyladamantane

The crystals of 1-methylsulfonyladamantane are monoclinic, space group P2(1)/a, with a = 11.094(3), b = 7.668(2). c = 13.161(3) angstrom, beta = 101.74(2)0 , V = 1 096.1(5) angstrom3, Z = 4, D(x) = 1.29 g cm-3, MoKalpha, lambda = 0.71069 angstrom, mu = 2.65 cm-1, F(000) = 456, T = 291 K, the final R value is 0.036 for 1 834 observed reflections. For this compound and from literature data, the bond angles of adamantane derivatives are briefly discussed: the angle on the substituted C(1) atom depends clearly on the substituent but the available figures are still rather imprecise.