Crystal structure of besifloxacin hydrochloride, C19H22ClFN3O3Cl

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

doi:10.1017/s0885715622000586

Crystal structure of besifloxacin hydrochloride, C₁₉H₂₂ClFN₃O₃Cl

Journal Article · Fri Jan 27 00:00:00 EST 2023 · Powder Diffraction

DOI:https://doi.org/10.1017/s0885715622000586· OSTI ID:2423335

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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 besifloxacin hydrochloride has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Besifloxacin hydrochloride crystallizes in space group P1 (#1) with a = 5.36596(8), b = 10.3234(4), c = 17.9673(14) Å, α = 98.122(5), β = 92.9395(9), γ = 96.1135(3)°, V = 977.483(13) Å³, and Z = 2. The crystal structure is approximately centrosymmetric. Strong N–H∙∙∙Cl hydrogen bonds form a corrugated ladder-like chain along the a-axis. The carboxylic acid group in each independent cation acts as the donor in a strong intramolecular O–H∙∙∙O hydrogen bond to an adjacent carbonyl group. 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:: 2423335

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 besifloxacin hydrochloride, C19H22ClFN3O3Cl

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Crystal structure of besifloxacin hydrochloride, C₁₉H₂₂ClFN₃O₃Cl