Acta Crystallographica Section C

Crystal Structure Communications

Volume 69, Part 6 (June 2013)


organic compounds



uk3066 scheme

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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