Abstract
The structure of the title compound, C14H16NO3Br, was determined by X-rays.M r =326.19, tetragonal, space groupP43,a=9.2030(6),c=16.9979(9) A,V c =1439.6 A3,Z=4,D x =1.51 Mg m−3. CuKα radiation (graphite crystal monochromator, λ=1.54184 A),μ(CuKα)=39.49 cm−1,T=290 K. Final conventionalR-factor=0.039,R w =0.052 for 2566 unique reflections and 204 variables. The structure was solved usingMultan andDirdif. The presence of bromine in the structure enabled the unambiguous assignment of the space group. The synthesis to prepare the title compound yields only one stereoisomer with theS-configuration, caused by the chirality of theS-proline methyl ester.
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