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Title: Crystal structure of mupirocin form I, C26H44O9

Abstract

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 groupP2 1(#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) Å 3, 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:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS)
Sponsoring Org.:
DOE - BASIC ENERGY SCIENCES
OSTI Identifier:
1324774
Resource Type:
Journal Article
Journal Name:
Powder Diffraction
Additional Journal Information:
Journal Volume: 31; Journal Issue: 02; Journal ID: ISSN 0885-7156
Publisher:
Cambridge University Press
Country of Publication:
United States
Language:
ENGLISH

Citation Formats

Kaduk, James A., Zhong, Kai, Gindhart, Amy M., and Blanton, Thomas N. Crystal structure of mupirocin form I, C26H44O9. United States: N. p., 2016. Web. doi:10.1017/S088571561600004X.
Kaduk, James A., Zhong, Kai, Gindhart, Amy M., & Blanton, Thomas N. Crystal structure of mupirocin form I, C26H44O9. United States. doi:10.1017/S088571561600004X.
Kaduk, James A., Zhong, Kai, Gindhart, Amy M., and Blanton, Thomas N. Fri . "Crystal structure of mupirocin form I, C26H44O9". United States. doi:10.1017/S088571561600004X.
@article{osti_1324774,
title = {Crystal structure of mupirocin form I, C26H44O9},
author = {Kaduk, James A. and Zhong, Kai and Gindhart, Amy M. and Blanton, Thomas N.},
abstractNote = {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™.},
doi = {10.1017/S088571561600004X},
journal = {Powder Diffraction},
issn = {0885-7156},
number = 02,
volume = 31,
place = {United States},
year = {2016},
month = {4}
}

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