Crystal structure of oxfendazole, C15H13N3O3S

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

doi:10.1017/s0885715622000574

Crystal structure of oxfendazole, C₁₅H₁₃N₃O₃S

Journal Article · Thu Jan 26 23:00:00 EST 2023 · Powder Diffraction

DOI:https://doi.org/10.1017/s0885715622000574· OSTI ID:2423348

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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 oxfendazole has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Oxfendazole crystallizes in space group P2₁/c (#14) with a = 18.87326(26), b = 10.40333(5), c = 7.25089(5) Å, β = 91.4688(10)° V = 1423.206(10) Å³, and Z = 4. The crystal structure consists of stacks of the planar portions of the L-shaped molecules, resulting in layers parallel to the bc-plane. Only weak hydrogen bonds are present. 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:: 2423348

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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