Crystal structure of deracoxib, C17H14F3N3O3S. Issue 1 (March 2023)

• Record Type: Journal Article
• Authors: Kaduk, James A.; Gindhart, Amy M.; Gates-Rector, Stacy; Blanton, Thomas N.
• Is Part Of: Powder diffraction. Volume 38:Issue 1(2023)
• Page Start: 64
• Page End: 68
• Publication Date: 2023-03
• Subjects: deracoxib -- Deramaxx -- powder diffraction -- Rietveld refinement -- density functional theory; Powder metallurgy -- Periodicals; Materials -- Analysis -- Periodicals; 620.1127
• DOI: 10.1017/S0885715622000525
• Languages: English
• ISSNs: 0885-7156

Abstract

Abstract : The crystal structure of deracoxib has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Deracoxib crystallizes in space group Pbca (#61) with a = 9.68338(11), b = 9.50690(5), c = 38.2934(4) Å, V = 3525.25(3) Å 3, and Z = 8. The molecules stack in layers parallel to the ab -plane. N–H⋯O hydrogen bonds link the molecules along the b -axis, in chains with the graph set C1, 1(4), as well as more-complex patterns. N–H⋯N hydrogen bonds link the layers. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).