Crystal structure of zwitterionic 3-(2-hydroxy-2-phosphonato-2-phosphonoethyl)imidazo[1,2-a]pyridin-1-ium monohydrate (minodronic acid monohydrate): a redetermination

Acta Crystallographica Section E: Crystallographic Communications

Piergiorgio Bettoni¹  Annalisa Airoldi¹  Monica Donnola¹  Gianluca Calestani²  Corrado Rizzoli² 

[1] R&D Division, PROCOS S.p.A., Via G. Matteotti 249, 28062 Cameri (Novara), Italy;Universitá degli Studi di Parma, Dipartimento di Chimica, Parco Area delle Scienze 17/A, 43124 Parma, Italy;

关键词: crystal structure;    bisphosphonate;    polymorphism;    minodronic acid;    hydrogen bonds;    redetermination;   

DOI  :  10.1107/S2056989014026863

来源: DOAJ

【 摘 要 】

In a previous study, the X-ray structure of the title compound, C9H12N2O7P2·H2O, was reported [Takeuchi et al., (1998). Chem. Pharm. Bull. 46, 1703–1709], but neither atomic coordinates nor details of the geometry were published. The structure has been redetermined with high precision as its detailed knowledge is essential to elucidate the presumed polymorphism of minodronic acid monohydrate at room temperature. The molecule crystallizes in a zwitterionic form with cationic imidazolium[1,2a]pyridine and anionic phosphonate groups. The dihedral angle formed by the planes of the pyridine and imidazole rings is 3.55 (9)°. A short intramolecular C—H...O contact is present. In the crystal, molecules are linked by O—H...O, N—H...O and C—H...O hydrogen bonds and π–π interactions [centroid-to-centroid distance = 3.5822 (11) Å], forming a three-dimensional structure.

【 授权许可】

Unknown