Crystal structure of mupirocin form I, C26H44O9

Kaduk, James A.; Zhong, Kai; Gindhart, Amy M.; Blanton, Thomas N.

doi:10.1017/S088571561600004X

Crystal structure of mupirocin form I, C26H44O9

Journal Article · Fri Apr 08 04:00:00 EDT 2016 · Powder Diffraction

DOI:https://doi.org/10.1017/S088571561600004X· OSTI ID:1324774

Kaduk, James A.; Zhong, Kai; Gindhart, Amy M.; Blanton, Thomas N.

The crystal structure of mupirocin Form I has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Mupirocin Form I crystallizes in space groupP2₁(#4) witha= 12.562 81(16),b= 5.103 63(4),c= 21.713 34(29) Å,β= 100.932(1)°,V= 1366.91(2) Å³, andZ= 2. Although the three hydroxyl groups and the carboxylic acid participate in a three-dimensional hydrogen bond network, the crystal energy appears to be dominated by van der Waals interactions. The Rietveld-refined and density functional optimized structures differ significantly. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File^™.

Research Organization:: Advanced Photon Source (APS), Argonne National Laboratory (ANL), Argonne, IL (US)

Sponsoring Organization:: DOE - BASIC ENERGY SCIENCES

OSTI ID:: 1324774

Journal Information:: Powder Diffraction, Journal Name: Powder Diffraction Journal Issue: 02 Vol. 31; ISSN 0885-7156

Publisher:: Cambridge University Press

Country of Publication:: United States

Language:: ENGLISH

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