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Title: Crystal structure of mupirocin form I, C26H44O9

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.
Authors:
; ; ;
Publication Date:
OSTI Identifier:
1324774
Resource Type:
Journal Article
Resource Relation:
Journal Name: Powder Diffraction; Journal Volume: 31; Journal Issue: 02
Publisher:
Cambridge University Press
Research Org:
Advanced Photon Source (APS), Argonne National Laboratory (ANL), Argonne, IL (US)
Sponsoring Org:
DOE - BASIC ENERGY SCIENCES
Country of Publication:
United States
Language:
ENGLISH