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Title: Crystal structure of lubiprostone Polymorph B, C 20H 32F 2O 5

Abstract

The crystal structure of lubiprostone has been refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Lubiprostone crystallizes in space group P1 (#1) with a= 9.02025(2), b= 10.72121(2), c= 12.32817(4) Å, α= 78.5566(2), β= 69.6858(2), γ= 77.3292(2)°, V = 1081.069(3) Å 3, and Z = 2. The two independent molecules occur in an extended conformation, aligned approximately along the c-axis. The hydrophobic side chains are adjacent to each other, resulting in layers parallel to the acplane. The two carboxylic acid groups form an eight-membered ring, resulting in dimers of the two independent molecules. Each hydroxyl group acts as a hydrogen bond donor to the ketone of the fused ring system. The powder pattern is included in the Powder Diffraction File™ as entry 00-066-1622.

Authors:
ORCiD logo; ;
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS)
Sponsoring Org.:
INDUSTRY
OSTI Identifier:
1484778
Resource Type:
Journal Article
Resource Relation:
Journal Name: Powder Diffraction; Journal Volume: 33; Journal Issue: 4
Country of Publication:
United States
Language:
ENGLISH

Citation Formats

Kaduk, James A., Gindhart, Amy M., and Blanton, Thomas N. Crystal structure of lubiprostone Polymorph B, C20H32F2O5. United States: N. p., 2018. Web. doi:10.1017/S0885715618000660.
Kaduk, James A., Gindhart, Amy M., & Blanton, Thomas N. Crystal structure of lubiprostone Polymorph B, C20H32F2O5. United States. doi:10.1017/S0885715618000660.
Kaduk, James A., Gindhart, Amy M., and Blanton, Thomas N. Mon . "Crystal structure of lubiprostone Polymorph B, C20H32F2O5". United States. doi:10.1017/S0885715618000660.
@article{osti_1484778,
title = {Crystal structure of lubiprostone Polymorph B, C20H32F2O5},
author = {Kaduk, James A. and Gindhart, Amy M. and Blanton, Thomas N.},
abstractNote = {The crystal structure of lubiprostone has been refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Lubiprostone crystallizes in space group P1 (#1) with a= 9.02025(2), b= 10.72121(2), c= 12.32817(4) Å, α= 78.5566(2), β= 69.6858(2), γ= 77.3292(2)°,V = 1081.069(3) Å3, and Z = 2. The two independent molecules occur in an extended conformation, aligned approximately along the c-axis. The hydrophobic side chains are adjacent to each other, resulting in layers parallel to theacplane. The two carboxylic acid groups form an eight-membered ring, resulting in dimers of the two independent molecules. Each hydroxyl group acts as a hydrogen bond donor to the ketone of the fused ring system. The powder pattern is included in the Powder Diffraction File™ as entry 00-066-1622.},
doi = {10.1017/S0885715618000660},
journal = {Powder Diffraction},
number = 4,
volume = 33,
place = {United States},
year = {Mon Sep 10 00:00:00 EDT 2018},
month = {Mon Sep 10 00:00:00 EDT 2018}
}