Crystal structure of butenafine hydrochloride, C₂₃H₂₈NCl

Journal Article · Thu Apr 20 00:00:00 EDT 2023 · Powder Diffraction

DOI:https://doi.org/10.1017/s0885715622000562· OSTI ID:2423336

Kaduk, James A. ^[1]; Gates-Rector, Stacy ^[2]; Blanton, Thomas N. ^[2]

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1. Illinois Institute of Technology, Chicago, IL (United States); North Central College, Naperville, IL (United States)
2. ICDD, Newtown Square, PA (United States)

The crystal structure of butenafine hydrochloride has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Butenafine hydrochloride crystallizes in space group P2₁ (#4) with a = 13.94807(5), b = 9.10722(2), c = 16.46676(6) Å, β = 93.9663(5)°, V = 2086.733(8) ų, and Z = 4. Butenafine hydrochloride occurs as a racemic co-crystal of R and S enantiomers of the cation. The crystal structure is characterized by parallel stacks of aromatic rings along the b-axis. Each cation forms a strong discrete N–H∙∙∙Cl hydrogen bond. The chloride anions also act as acceptors in several C–H∙∙∙Cl hydrogen bonds from methylene, methyl, and aromatic groups. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).

• 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: 2423336
• Journal Information: Powder Diffraction, Journal Name: Powder Diffraction Journal Issue: 1 Vol. 38; ISSN 0885-7156
• Publisher: Cambridge University Press
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Lotrimin
Rietveld refinement
butenafine
density functional theory
materials science
powder diffraction