Abstract

The crystal structure of nequinate has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional techniques. Nequinate crystallizes in the space group P21/c (#14) with a = 18.35662(20), b = 11.68784(6), c = 9.06122(4) ?, β = 99.3314(5)°, V = 1918.352(13) ?3, and Z = 4. The crystal structure is dominated by the stacking of the approximately planar molecules. N–H?O hydrogen bonds link adjacent molecules into chains parallel to the b-axis. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File? (PDF?).