Crystal structure of nequinate, C22 H23 NO4

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

doi:10.1017/s0885715622000379

Crystal structure of nequinate, C₂₂ H₂₃ NO₄

Journal Article · Mon Sep 19 04:00:00 EDT 2022 · Powder Diffraction

DOI:https://doi.org/10.1017/s0885715622000379· OSTI ID:2423347

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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 nequinate has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional techniques. Nequinate crystallizes in the space group P2₁/c (#14) with a = 18.35662(20), b = 11.68784(6), c = 9.06122(4) Å, β = 99.3314(5)°, V = 1918.352(13) Å³, and Z = 4. The crystal structure is dominated by the stacking of the approximately planar molecules. N–H∙∙∙O hydrogen bonds link adjacent molecules into chains parallel to the b-axis. 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:: 2423347

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 nequinate, C22 H23 NO4

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Crystal structure of nequinate, C₂₂ H₂₃ NO₄