Crystal structure of deracoxib, C17H14F3N3O3S

Kaduk, James A.; Gindhart, Amy M.; Gates-Rector, Stacy; Blanton, Thomas N.

doi:10.1017/s0885715622000525

Crystal structure of deracoxib, C₁₇H₁₄F₃N₃O₃S

Journal Article · Mon Jan 09 00:00:00 EST 2023 · Powder Diffraction

DOI:https://doi.org/10.1017/s0885715622000525· OSTI ID:2423339

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Illinois Institute of Technology, Chicago, IL (United States); North Central College, Naperville, IL (United States)
ICDD, Newtown Square, PA (United States)

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) Å³, 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®).

View Accepted Manuscript (DOE)

Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States). Advanced Photon Source (APS)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 2423339

Journal Information:: Powder Diffraction, Journal Name: Powder Diffraction Journal Issue: 1 Vol. 38; ISSN 0885-7156

Publisher:: Cambridge University PressCopyright Statement

Country of Publication:: United States

Language:: English

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Crystal structure of deracoxib, C17H14F3N3O3S

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Crystal structure of deracoxib, C₁₇H₁₄F₃N₃O₃S