Crystal structure of imepitoin, C13H14ClN3O2

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

doi:10.1017/s0885715622000392

Crystal structure of imepitoin, C₁₃H₁₄ClN₃O₂

Journal Article · Mon Oct 03 00:00:00 EDT 2022 · Powder Diffraction

DOI:https://doi.org/10.1017/s0885715622000392· OSTI ID:2423345

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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 imepitoin has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Imepitoin crystallizes in space group Pbca (#61) with a = 12.35541(2), b = 28.43308(8), c = 7.340917(7) Å, V = 2578.882(7) Å³, and Z = 8. The roughly planar molecules stack along the c-axis. There are no traditional hydrogen bonds in the structure, but several intramolecular and intermolecular C–H∙∙∙O, C–H∙∙∙N, and C–H∙∙∙Cl hydrogen bonds contribute to the crystal energy. 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:: 2423345

Journal Information:: Powder Diffraction, Journal Name: Powder Diffraction Journal Issue: 4 Vol. 37; ISSN 0885-7156

Publisher:: Cambridge University PressCopyright Statement

Country of Publication:: United States

Language:: English

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Crystal structure of imepitoin, C13H14ClN3O2

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Crystal structure of imepitoin, C₁₃H₁₄ClN₃O₂