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The crystal structure of acetolone (5-(acetoacetylamino)benzimidazolone, C 11 H 11 N 3 O 3 ), was determined from X-ray powder data. Despite strong preferred orientation effects, the structure could be solved with real-space methods and refined by the Rietveld method using restraints. The resulting structure gave a good Rietveld fit with reasonable confidence values; the structure looked chemically sensible and passed all tests including a CSD check and the  checkCIF  procedure. But dispersion-corrected density functional theory (DFT) calculations revealed that this structure was actually wrong, and further work showed that the terminal acetyl group had to be rotated by 180°. The correct crystal structure led to a better Rietveld refinement with improved  R -values. This structure was confirmed by dispersion-corrected DFT calculations. The compound crystallises in  P -1 with two molecules per unit cell. The molecules are connected by a 2-dimensional hydrogen bond network.

zeitschrift für kristallographie

The use of dispersion-corrected DFT calculations to prevent an incorrect structure determination from powder data: the case of acetolone, C 11 H 11 N 3 O 3