Acta Crystallographica Section C

Crystal Structure Communications

Volume 61, Part 9 (September 2005)

metal-organic compounds

sq1215 scheme

Acta Cryst. (2005). C61, m435-m438 [doi:10.1107/S0108270105024807]

Similarity in structures of racemic and enantiomeric ibuprofen sodium dihydrates

Y. Zhang and D. J. W. Grant

Abstract: The crystal structures of two ibuprofen sodium dihydrates, racemic sodium (RS)-2-(4-isobutylphenyl)propanoate dihydrate or (RS)-NaIBDH, Na⁺·C₁₃H₁₇O₂^-·2H₂O, and enantiomeric sodium (S)-2-(4-isobutylphenyl)propanoate dihydrate or (S)-NaIBDH, Na⁺·C₁₃H₁₇O₂^-·2H₂O, have been determined in the space groups P $\overline{1}$ and P1, respectively. The unit cells of the two triclinic structures have similar lattice parameters and cell volumes. The constituent ions have similar coordination environments, but differ slightly in their hydrogen-bonding interactions. The dominance of the interactions between the O atoms and the Na⁺ cations explains the structural similarity of these two structures, despite the fact that one is heterochiral while the other is homochiral.

Formula: Na⁺·C₁₃H₁₇O₂^-·2H₂O


	Structure factor file (CIF format) (166.0 kbytes) Contains datablock I

	Structure factor file (CIF format) (129.7 kbytes) Contains datablock II

	Structure factor file (CIF format) (20.7 kbytes) Contains datablock IIreducedcell

	Structure factor file (CIF format) (129.7 kbytes) Contains datablock IIreducedcell

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