Crystal structure of the (1R,2S,5R) diastereomer of acoltremon, C18H27NO2, from synchrotron powder diffraction data and density functional theory calculations

Salazar, J.K.; Kaduk, J.A.; Dosen, A.; Blanton, T.N.

doi:10.1107/S2056989026006572

Acta Crystallographica Section E
Acta Crystallographica
Section E CRYSTALLOGRAPHIC COMMUNICATIONS

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Figure 2
Comparison of the Rietveld-refined (colored by atom type) and VASP-optimized (pale green) structures of acoltremon, calculated using the Mercury CSD-Materials/Search/Crystal Packing Similarity tool. The root-mean-square Cartesian displacement is 0.133 Å.

CRYSTALLOGRAPHIC
COMMUNICATIONS

ISSN: 2056-9890

Volume 82| Part 7| July 2026| Pages 877-882

https://doi.org/10.1107/S2056989026006572

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