Crystal structures of dimethylsuccinate and dimethyloxalate: Carbonyl group orientation for C13 chemical shielding tensor studies |
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| Authors: | G. P. Jones B. A. Cornell E. Horn E. R. T. Tiekink |
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| Affiliation: | (1) Department of Plant Physiology Waite Institute, University of Adelaide, 5064 Glen Osmond, S.A., Australia;(2) Food Research Laboratory, CSIRO, 2113 North Ryde, N.S.W., Australia;(3) Department of Physical and Inorganic Chemistry, University of Adelaide, 5000 Adelaide, S.A., Australia |
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| Abstract: | The crystal structures of dimethylsuccinate (DMS) and dimethyloxalate (DMO) have been determined to facilitate the determination of the C-13 chemical shielding tensors of the carbonyl carbon in esters. Crystals of DMS are monoclinic, space groupC2/c,Z=4,a=13.154(4),b=6.156(1),c=9.363(4)Å, =98.53(3)°. The structure was solved by direct methods and refined by leastsquares procedures to giveR=0.071 for 932 observed data. Crystals of DMO are monoclinic space group,P21/n,Z=2, witha=3.891(1),b=11.879(2),c=6.213(2) Å,=103.32(2)°. The structure is the same (within experimental error) as that reported by Dougill and Jeffrey (1953) and refined to giveR=0.074 for 395 observed data. |
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