Crystal structure of halofuginone hydrobromide, C16H18BrClN3O3Br

Kaduk, James A.; Gates-Rector, Stacy; Blanton, Thomas N.

doi:10.1017/s088571562200046x

Crystal structure of halofuginone hydrobromide, C₁₆H₁₈BrClN₃O₃Br

Journal Article · Fri Nov 04 00:00:00 EDT 2022 · Powder Diffraction

DOI:https://doi.org/10.1017/s088571562200046x· OSTI ID:2423343

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Illinois Institute of Technology, Chicago, IL (United States); North Central College, Naperville, IL (United States)
ICDD, Newtown Square, PA (United States)

The crystal structure of one form of halofuginone hydrobromide has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Halofuginone hydrobromide crystallizes in space group P2₁ (#4) with a = 8.87398(13), b = 14.25711(20), c = 15.0153(3) Å, β = 91.6867(15)°, V = 1898.87(4) Å³, and Z = 4. The crystal structure consists of alternating layers (parallel to the ab-plane) of planar and nonplanar portions of the cations. N–H∙∙∙Br and O–H∙∙∙Br hydrogen bonds link the protonated piperidine rings and bromide anions into a two-dimensional network parallel to the ab-plane. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).

View Accepted Manuscript (DOE)

Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States). Advanced Photon Source (APS)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 2423343

Journal Information:: Powder Diffraction, Journal Name: Powder Diffraction Journal Issue: 1 Vol. 38; ISSN 0885-7156

Publisher:: Cambridge University PressCopyright Statement

Country of Publication:: United States

Language:: English

References (21)

Consistent Gaussian basis sets of triple-zeta valence with polarization quality for solid-state calculations Peintinger, Michael F.; Oliveira, Daniel Vilela; Bredow, Thomas Journal of Computational Chemistry, Vol. 34, Issue 6 https://doi.org/10.1002/jcc.23153	journal	October 2012
Quantum-mechanical condensed matter simulations with CRYSTAL Dovesi, Roberto; Erba, Alessandro; Orlando, Roberto Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 8, Issue 4 https://doi.org/10.1002/wcms.1360	journal	March 2018
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
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
Some further considerations in powder diffraction pattern indexing with the dichotomy method Louër, Daniel; Boultif, Ali Powder Diffraction, Vol. 29, Issue S2 https://doi.org/10.1017/S0885715614000906	journal	November 2014
Crystal structures of ammonium citrates Wheatley, Austin M.; Kaduk, James A. Powder Diffraction, Vol. 34, Issue 1 https://doi.org/10.1017/S0885715618000829	journal	December 2018
The Powder Diffraction File: a quality materials characterization database Gates-Rector, Stacy; Blanton, Thomas Powder Diffraction, Vol. 34, Issue 4 https://doi.org/10.1017/S0885715619000812	journal	November 2019
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
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 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
PubChem 2019 update: improved access to chemical data Kim, Sunghwan; Chen, Jie; Cheng, Tiejun Nucleic Acids Research, Vol. 47, Issue D1 https://doi.org/10.1093/nar/gky1033	journal	October 2018
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
GSAS-II : the genesis of a modern open-source all purpose crystallography software package Toby, Brian H.; Von Dreele, Robert B. Journal of Applied Crystallography, Vol. 46, Issue 2 https://doi.org/10.1107/S0021889813003531	journal	March 2013
EXPO2013 : a kit of tools for phasing crystal structures from powder data Altomare, Angela; Cuocci, Corrado; Giacovazzo, Carmelo Journal of Applied Crystallography, Vol. 46, Issue 4 https://doi.org/10.1107/S0021889813013113	journal	July 2013
Structure validation in chemical crystallography Spek, Anthony L. Acta Crystallographica Section D Biological Crystallography, Vol. 65, Issue 2, p. 148-155 https://doi.org/10.1107/S090744490804362X	journal	January 2009
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
Mercury 4.0 : from visualization to analysis, design and prediction Macrae, Clare F.; Sovago, Ioana; Cottrell, Simon J. Journal of Applied Crystallography, Vol. 53, Issue 1 https://doi.org/10.1107/S1600576719014092	journal	February 2020
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
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
Études sur la loi de Bravais Friedel, Georges Bulletin de la Société française de Minéralogie, Vol. 30, Issue 9 https://doi.org/10.3406/bulmi.1907.2820	journal	January 1907
State-Of-The-Art High-Resolution Powder X-Ray Diffraction (Hrpxrd) Illustrated with Rietveld Structure Refinement of Quartz, Sodalite, Tremolite, and Meionite Antao, S. M.; Hassan, I.; Wang, J. The Canadian Mineralogist, Vol. 46, Issue 6 https://doi.org/10.3749/canmin.46.5.1501	journal	December 2008

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Crystal structure of halofuginone hydrobromide, C16H18BrClN3O3Br

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