Crystal structure of ractopamine hydrochloride, C18H24NO3Cl (in EN)
The crystal structure of ractopamine hydrochloride has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Ractopamine hydrochloride crystallizes in space groupPbca(#61) witha= 38.5871(49),b= 10.7691(3),c= 8.4003(2) Å,V= 3490.75(41) Å3, andZ= 8. The ractopamine cation contains two chiral centers, and the sample consists of a mixture of the S,S/R,R/S,R and R,S forms. Models for the two diastereomers S,S and S,R were refined, and yielded equivalent residuals, but the S,R form is significantly lower in energy. The crystal structure consists of layers of molecules parallel to thebc-plane. In each structure one of the H atoms on the protonated N atom acts as a donor in a strong discrete N–H⋯Cl hydrogen bond. Hydroxyl groups act as donors in O–H⋯Cl and O–H⋯O hydrogen bonds. Both the classical and C–H⋯Cl and C–H⋯O hydrogen bonds differ between the forms, helping to explain the large microstrain observed for the sample. 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
- Grant/Contract Number:
- AC02-06CH11357
- OSTI ID:
- 2581380
- Journal Information:
- Powder Diffraction, Journal Name: Powder Diffraction Journal Issue: 2 Vol. 39; ISSN 0885-7156
- Publisher:
- Cambridge University PressCopyright Statement
- Country of Publication:
- United States
- Language:
- EN
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