Crystal structure of toceranib, C22H25FN4O2

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

doi:10.1017/s0885715622000513

Crystal structure of toceranib, C₂₂H₂₅FN₄O₂

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

DOI:https://doi.org/10.1017/s0885715622000513· OSTI ID:2423351

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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 toceranib has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Toceranib crystallizes in space group P2₁/c (#14) with a = 10.6899(6), b = 24.5134(4), c = 7.8747(4) Å, β = 107.7737(13)°, V = 1965.04(3) Å³, and Z = 4. The crystal structure consists of stacks of approximately planar molecules, with N–H∙∙∙O hydrogen bonds between the layers. The commercial reagent sample was a mixture of two or more phases with toceranib being the dominant phase. The difference between the Rietveld-refined and DFT-optimized structures is larger than usual. 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:: 2423351

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 toceranib, C22H25FN4O2

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Crystal structure of toceranib, C₂₂H₂₅FN₄O₂