In the absence of suitable single crystals, the
problem of determining the connectivity
pattern of the title compound (and of its phenyl analogue), i.e. that
of discriminating between
two markedly different stereoisomers, has been solved by the powder
diffraction technique.
The structure
was
solved by ab initio XRPD methods and
refined by the Rietveld technique down to R
wp
= 0.123, R
p = 0.087, and
R
F
= 0.061 for 5000
data points (847 reflections) collected in the 8 < 2 θ < 108°
range. The diffraction results
have been cross-validated by steric energy computations within the
field of the given crystal
lattice.