Refinement of Ibuprofen at 100K by Single-Crystal Pulsed Neutron Diffraction

Shankland, N.; Wilson, C.C.; Florence, A.J.; Cox, P.J.

doi:10.1107/S0108270197003193

Refinement of Ibuprofen at 100K by Single-Crystal Pulsed Neutron Diffraction

N. Shankland, C. C. Wilson, A. J. Florence and P. J. Cox

The structure of racemic ibuprofen [α-methyl-4-(2-methylpropyl)benzeneacetic acid], C₁₃H₁₈O₂, has been refined using single-crystal pulsed neutron diffraction data collected at 100 K. Accurate positional and anisotropic displacement (vibration) parameters have been determined for all 33 atoms and the hydrogen-bond geometry of the dimeric crystal-packing motif is well defined.

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Refinement of Ibuprofen at 100K by Single-Crystal Pulsed Neutron Diffraction

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