Acta Crystallographica Section C

Crystal Structure Communications

Volume 69, Part 6 (June 2013)

organic compounds

Acta Cryst. (2013). C69, 654-657    [ doi:10.1107/S0108270113011980 ]

Alkyl levulinates as `green chemistry' precursors: butane-1,4-diyl bis­(4-oxo­pentan­oate) and hexane-1,6-diyl bis­(4-oxo­pentan­oate)

G. J. Gainsford and S. Hinkley

Abstract: Levulinic acid derivatives are potential `green chemistry' renewably sourced mol­ecules with utility in industrial coatings applications. Suitable single crystals of the centrosymmetric title compounds, C14H22O6 and C16H26O6, respectively, were obtained with difficulty. The data for the latter hexane-1,6-diyl compound were extracted from the major fragment of a three-component twinned crystal. Both compounds crystallize in similar-sized unit cells with identical symmetry, utilizing the same weak nonconventional attractive C-H...O(ketone) hydrogen bonds via C(4) and C(5) motifs, which expand to R22(30) ring and C22(14) chain motifs. Their different packing orientations in similar-sized unit cells suggest that crystal growth involving packing mixes could lead to inter­growths or twins.

Formula: C14H22O6 and C16H26O6

hkldisplay filedownload file

Structure factor file (CIF format) (82.0 kbytes)
[ doi:10.1107/S0108270113011980/uk3066Isup2.hkl ]
Contains datablock I

hkldisplay filedownload file

Structure factor file (CIF format) (89.9 kbytes)
[ doi:10.1107/S0108270113011980/uk3066IIsup3.hkl ]
Contains datablock II


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