Zoledronic acid: monoclinic and triclinic polymorphs from powder diffraction data

The crystal structures of the monoclinic and triclinic polymorphs of zoledronic acid, C5H10N2O7P2, have been established from laboratory powder X‐ray diffraction data. The molecules in both polymorphs are described as zwitterions, namely 1‐(2‐hydroxy‐2‐phosphonato‐2‐phosphonoethyl)‐1H‐imidazol‐3‐ium...

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Bibliographic Details
Published in:Acta crystallographica. Section C, Crystal structure communications Crystal structure communications, 2013-03, Vol.69 (3), p.263-266
Main Authors: Chernyshev, Vladimir V., Shkavrov, Sergey V., Paseshnichenko, Ksenia A., Puryaeva, Tamara P., Velikodny, Yurii A.
Format: Article
Language:English
Subjects:
Crystal structure
Diffraction
Dimers
Hydrogen bonds
Planes
Three dimensional
Translations
X-rays
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Summary:The crystal structures of the monoclinic and triclinic polymorphs of zoledronic acid, C5H10N2O7P2, have been established from laboratory powder X‐ray diffraction data. The molecules in both polymorphs are described as zwitterions, namely 1‐(2‐hydroxy‐2‐phosphonato‐2‐phosphonoethyl)‐1H‐imidazol‐3‐ium. Strong intermolecular hydrogen bonds (with donor–acceptor distances of 2.60 Å or less) link the molecules into layers, parallel to the (100) plane in the monoclinic polymorph and to the (10) plane in the triclinic polymorph. The phosphonic acid groups form the inner side of each layer, while the imidazolium groups lie to the outside of the layer, protruding in opposite directions. In both polymorphs, layers related by translation along [100] interact through weak hydrogen bonds (with donor–acceptor distances greater than 2.70 Å), forming three‐dimensional layered structures. In the monoclinic polymorph, there are hydrogen‐bonded centrosymmetric dimers linked by four strong O—H...O hydrogen bonds, which are not present in the triclinic polymorph.
ISSN:0108-2701
1600-5759
DOI:10.1107/S0108270113003089