Crystal structure of oxibendazole, C12H15N3O3

The crystal structure of oxibendazole has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Oxibendazole crystallizes in space group C2/c (#15) with a = 23.18673(22), b = 5.35136(5), c = 19.88932(13) angstrom, beta = 97.0876(9)degrees, V = 2449.018(17) angstrom(3), and Z = 8. The structure consists of hydrogen-bonded layers of planar molecules parallel to the bc-plane. Strong N-HMIDLINE HORIZONTAL ELLIPSISN hydrogen bonds link the molecules into dimers, with a graph set R2,2(8). N-HMIDLINE HORIZONTAL ELLIPSISO hydrogen bonds further link these dimers into layers parallel to the bc-plane. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File (TM) (PDF (R)).