Crystal structure of hydrocortisone acetate, C23H32O6

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

doi:10.1017/S0885715616000713

Crystal structure of hydrocortisone acetate, C23H32O6

Journal Article · Tue Jan 10 23:00:00 EST 2017 · Powder Diffraction

DOI:https://doi.org/10.1017/S0885715616000713· OSTI ID:1351327

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

The crystal structure of hydrocortisone acetate has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Hydrocortisone acetate crystallizes in space groupP2₁(#4) witha= 8.85173(3) Å,b= 13.53859(3) Å,c= 8.86980(4) Å,β= 101.5438(3)°,V= 1041.455(6) Å³, andZ= 2. Both hydroxyl groups form hydrogen bonds to the ketone oxygen atom on the steroid ring system, resulting in a three-dimensional hydrogen bond network. 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:: INDUSTRY

OSTI ID:: 1351327

Journal Information:: Powder Diffraction, Journal Name: Powder Diffraction Journal Issue: 01 Vol. 32; ISSN 0885-7156

Publisher:: Cambridge University Press

Country of Publication:: United States

Language:: ENGLISH

References (20)

Phenomenological model of anisotropic peak broadening in powder diffraction Stephens, Peter W. Journal of Applied Crystallography, Vol. 32, Issue 2 https://doi.org/10.1107/S0021889898006001	journal	April 1999
Bonded-atom fragments for describing molecular charge densities Hirshfeld, F. L. Theoretica Chimica Acta, Vol. 44, Issue 2 https://doi.org/10.1007/BF00549096	journal	January 1977
Hirshfeld surface analysis Spackman, Mark A.; Jayatilaka, Dylan CrystEngComm, Vol. 11, Issue 1 https://doi.org/10.1039/B818330A	journal	January 2009
Crystal field effects on the topological properties of the electron density in molecular crystals: The case of urea Gatti, C.; Saunders, V. R.; Roetti, C. The Journal of Chemical Physics, Vol. 101, Issue 12 https://doi.org/10.1063/1.467882	journal	December 1994
Rietveld refinement of Debye–Scherrer synchrotron X-ray data from Al ₂ O ₃ Thompson, P.; Cox, D. E.; Hastings, J. B. Journal of Applied Crystallography, Vol. 20, Issue 2 https://doi.org/10.1107/S0021889887087090	journal	April 1987
Retrieval of Crystallographically-Derived Molecular Geometry Information Bruno, Ian J.; Cole, Jason C.; Kessler, Magnus Journal of Chemical Information and Computer Sciences, Vol. 44, Issue 6 https://doi.org/10.1021/ci049780b	journal	November 2004
Patterns in Hydrogen Bonding: Functionality and Graph Set Analysis in Crystals Bernstein, Joel; Davis, Raymond E.; Shimoni, Liat Angewandte Chemie International Edition in English, Vol. 34, Issue 15 https://doi.org/10.1002/anie.199515551	journal	August 1995
Validation of molecular crystal structures from powder diffraction data with dispersion-corrected density functional theory (DFT-D) van de Streek, Jacco; Neumann, Marcus A. Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, Vol. 70, Issue 6, p. 1020-1032 https://doi.org/10.1107/S2052520614022902	journal	December 2014
FOX , `free objects for crystallography': a modular approach to ab initio structure determination from powder diffraction Favre-Nicolin, Vincent; Černý, Radovan Journal of Applied Crystallography, Vol. 35, Issue 6 https://doi.org/10.1107/S0021889802015236	journal	November 2002
EXPGUI , a graphical user interface for GSAS Toby, Brian H. Journal of Applied Crystallography, Vol. 34, Issue 2 https://doi.org/10.1107/S0021889801002242	journal	April 2001
The Cambridge Structural Database Groom, Colin R.; Bruno, Ian J.; Lightfoot, Matthew P. Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, Vol. 72, Issue 2, p. 171-179 https://doi.org/10.1107/S2052520616003954	journal	April 2016
Mercury CSD 2.0 – new features for the visualization and investigation of crystal structures Macrae, Clare F.; Bruno, Ian J.; Chisholm, James A. Journal of Applied Crystallography, Vol. 41, Issue 2 https://doi.org/10.1107/S0021889807067908	journal	March 2008
A twelve-analyzer detector system for high-resolution powder diffraction Lee, Peter L.; Shu, Deming; Ramanathan, Mohan Journal of Synchrotron Radiation, Vol. 15, Issue 5 https://doi.org/10.1107/S0909049508018438	journal	July 2008
A correction for powder diffraction peak asymmetry due to axial divergence Finger, L. W.; Cox, D. E.; Jephcoat, A. P. Journal of Applied Crystallography, Vol. 27, Issue 6 https://doi.org/10.1107/S0021889894004218	journal	December 1994
The assignment and validation of metal oxidation states in the Cambridge Structural Database Shields, Gregory P.; Raithby, Paul R.; Allen, Frank H. Acta Crystallographica Section B Structural Science, Vol. 56, Issue 3 https://doi.org/10.1107/S0108768199015086	journal	June 2000
Novel tools for visualizing and exploring intermolecular interactions in molecular crystals McKinnon, Joshua J.; Spackman, Mark A.; Mitchell, Anthony S. Acta Crystallographica Section B Structural Science, Vol. 60, Issue 6 https://doi.org/10.1107/S0108768104020300	journal	November 2004
New software for statistical analysis of Cambridge Structural Database data Sykes, Richard A.; McCabe, Patrick; Allen, Frank H. Journal of Applied Crystallography, Vol. 44, Issue 4 https://doi.org/10.1107/S0021889811014622	journal	June 2011
A dedicated powder diffraction beamline at the Advanced Photon Source: Commissioning and early operational results Wang, Jun; Toby, Brian H.; Lee, Peter L. Review of Scientific Instruments, Vol. 79, Issue 8 https://doi.org/10.1063/1.2969260	journal	August 2008
Crystal structure of atomoxetine hydrochloride (Strattera), C ₁₇ H ₂₂ NOCl Kaduk, James A.; Crowder, Cyrus E.; Zhong, Kai Powder Diffraction, Vol. 29, Issue 3 https://doi.org/10.1017/S0885715614000517	journal	June 2014
Encoding and decoding hydrogen-bond patterns of organic compounds Etter, Margaret C. Accounts of Chemical Research, Vol. 23, Issue 4 https://doi.org/10.1021/ar00172a005	journal	April 1990

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Crystal structure of hydrocortisone acetate, C23H32O6

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