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

Bettoni, P.²  Calestani, G.²  Airoldi, A.³  Donnola, M.³  Rizzoli, C.³ 

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

关键词: CRYSTAL STRUCTURE;    BISPHOSPHONATE;    POLYMORPHISM;    MINODRONIC ACID;    HYDROGEN BONDS;    REDETERMINATION;   

DOI  :  10.1107/S2056989014026863

学科分类：数学（综合）

来源: International Union of Crystallography

【 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】

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