Crystal structure of nequinate, C22H23NO4

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 P2(1)/c (#14) with a= 18.35662(20), b = 11.68784(6), c = 9.06122(4) angstrom, beta = 99.3314(5)degrees, V= 1918.352(13) angstrom(3), and Z = 4. The crystal structure is dominated by the stacking of the approximately planar molecules. N-H center dot center dot center dot 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 (TM) (PDF (R)). (C) The Author(s), 2022. Published by Cambridge University Press on behalf of International Centre for Diffraction Data.