Crystal structure of rivastigmine hydrogen tartrate Form I (Exelon®), C₁₄H₂₃N₂O₂(C₄H₅O₆)

Journal Article · Tue Mar 08 00:00:00 EST 2016 · Powder Diffraction

DOI:https://doi.org/10.1017/S0885715616000038· OSTI ID:1322372

Kaduk, James A.; Zhong, Kai; Gindhart, Amy M.; Blanton, Thomas N.

The crystal structure of rivastigmine hydrogen tartrate has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Rivastigmine hydrogen tartrate crystallizes in space groupP2₁(#4) witha= 17.538 34(5),b= 8.326 89(2),c= 7.261 11(2) Å,β= 98.7999(2)°,V= 1047.929(4) ų, andZ= 2. The un-ionized end of the hydrogen tartrate anions forms a very strong hydrogen bond with the ionized end of another anion to form a chain. The ammonium group of the rivastigmine cation forms a strong discrete hydrogen bond with the carbonyl oxygen atom of the un-ionized end of the tartrate anion. These hydrogen bonds form a corrugated network in thebc-plane. Both hydroxyl groups of the tartrate anion form intramolecular O–H···O hydrogen bonds. Several C–H···O hydrogen bonds appear to contribute to the crystal energy. The powder pattern is included in the Powder Diffraction File^™as entry 00-064-1501.

• Research Organization: Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS)
• Sponsoring Organization: DOE - BASIC ENERGY SCIENCESOTHER
• OSTI ID: 1322372
• Journal Information: Powder Diffraction, Vol. 31, Issue 02; ISSN 0885-7156
• Publisher: Cambridge University Press
• Country of Publication: United States
• Language: ENGLISH

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36 MATERIALS SCIENCE