Airoldi Annalisa, Bettoni Piergiorgio, Donnola Monica, Calestani Gianluca, Rizzoli Corrado
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.
Acta Crystallogr E Crystallogr Commun. 2015 Jan 1;71(Pt 1):51-4. doi: 10.1107/S2056989014026863.
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 mol-ecule crystallizes in a zwitterionic form with cationic imidazolium[1,2a]pyridine and anionic phospho-nate groups. The dihedral angle formed by the planes of the pyridine and imidazole rings is 3.55 (9)°. A short intra-molecular C-H⋯O contact is present. In the crystal, mol-ecules are linked by O-H⋯O, N-H⋯O and C-H⋯O hydrogen bonds and π-π inter-actions [centroid-to-centroid distance = 3.5822 (11) Å], forming a three-dimensional structure.
在之前的一项研究中，已报道了标题化合物C9H12N2O7P2·H2O的X射线结构[竹内等人，(1998 ▶)。《化学与药学通报》46, 1703 - 1709]，但原子坐标和几何细节均未公布。由于详细了解该结构对于阐明室温下米诺膦酸一水合物的假定多晶型至关重要，因此已对其结构进行了高精度的重新测定。该分子以两性离子形式结晶，含有阳离子咪唑[1,2a]吡啶和阴离子膦酸酯基团。吡啶环和咪唑环平面形成的二面角为3.55 (9)°。存在一个短的分子内C-H⋯O接触。在晶体中，分子通过O-H⋯O、N-H⋯O和C-H⋯O氢键以及π-π相互作用[质心到质心距离 = 3.5822 (11) Å]相连，形成三维结构。
