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1 results

  • Crystal structure of nequinate, C22H23NO4

  • James A. Kaduk, Amy M. Gindhart, Stacy Gates-Rector, Thomas N. Blanton
  • Journal:
    Powder Diffraction / Volume 37 / Issue 4 / December 2022
    Published online by Cambridge University Press:
    19 September 2022, pp. 211-215
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  • 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) Å, β = 99.3314(5)°, V = 1918.352(13) Å3, 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®).