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Title: The Third Ambient Aspirin Polymorph

Abstract

Polymorphism in aspirin (acetylsalicylic acid), one of the most widely consumed medications, was equivocal until the structure of a second polymorph II, similar in structure to the original form I, was reported in 2005. Here, the third ambient polymorph of aspirin is described. Lastly, it was crystallized from the melt and its structure was determined using a combination of X-ray powder diffraction analysis and crystal structure prediction algorithms.

Authors:
ORCiD logo [1];  [1];  [2];  [3];  [4];  [1];  [5]
  1. New York Univ., New York City, NY (United States)
  2. Univ. of Nevada, Las Vegas, NV (United States)
  3. Goethe Univ., Frankfurt am Main (Germany)
  4. Argonne National Lab. (ANL), Argonne, IL (United States)
  5. New York Univ., New York City, NY (United States); Waseda Univ., Tokyo (Japan)
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA); National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22), Scientific User Facilities Division
OSTI Identifier:
1373897
Grant/Contract Number:  
AC02-06CH11357
Resource Type:
Accepted Manuscript
Journal Name:
Crystal Growth and Design
Additional Journal Information:
Journal Volume: 17; Journal Issue: 6; Journal ID: ISSN 1528-7483
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Shtukenberg, Alexander G., Hu, Chunhua T., Zhu, Qiang, Schmidt, Martin U., Xu, Wenqian, Tan, Melissa, and Kahr, Bart. The Third Ambient Aspirin Polymorph. United States: N. p., 2017. Web. doi:10.1021/acs.cgd.7b00673.
Shtukenberg, Alexander G., Hu, Chunhua T., Zhu, Qiang, Schmidt, Martin U., Xu, Wenqian, Tan, Melissa, & Kahr, Bart. The Third Ambient Aspirin Polymorph. United States. doi:https://doi.org/10.1021/acs.cgd.7b00673
Shtukenberg, Alexander G., Hu, Chunhua T., Zhu, Qiang, Schmidt, Martin U., Xu, Wenqian, Tan, Melissa, and Kahr, Bart. Wed . "The Third Ambient Aspirin Polymorph". United States. doi:https://doi.org/10.1021/acs.cgd.7b00673. https://www.osti.gov/servlets/purl/1373897.
@article{osti_1373897,
title = {The Third Ambient Aspirin Polymorph},
author = {Shtukenberg, Alexander G. and Hu, Chunhua T. and Zhu, Qiang and Schmidt, Martin U. and Xu, Wenqian and Tan, Melissa and Kahr, Bart},
abstractNote = {Polymorphism in aspirin (acetylsalicylic acid), one of the most widely consumed medications, was equivocal until the structure of a second polymorph II, similar in structure to the original form I, was reported in 2005. Here, the third ambient polymorph of aspirin is described. Lastly, it was crystallized from the melt and its structure was determined using a combination of X-ray powder diffraction analysis and crystal structure prediction algorithms.},
doi = {10.1021/acs.cgd.7b00673},
journal = {Crystal Growth and Design},
number = 6,
volume = 17,
place = {United States},
year = {2017},
month = {5}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 12 works
Citation information provided by
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Figures / Tables:

Figure 1 Figure 1: Polarized light optical micrograph showing simultaneous crystallization of banded spherulites of aspirin I and or II characterized by concentric optical rings, and smooth spherulites of aspirin IV from the melt containing 16.6 wt.% Canada balsam at room temperature.

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Works referencing / citing this record:

CCDC 1541529: Experimental Crystal Structure Determination: ACSALA23 : 2-(acetyloxy)benzoic acid
dataset, March 2017


CCDC 1541530: Experimental Crystal Structure Determination: ACSALA24 : 2-(acetyloxy)benzoic acid
dataset, March 2017


ROY revisited, again: the eighth solved structure
journal, January 2018

  • Tan, Melissa; Shtukenberg, Alexander G.; Zhu, Shengcai
  • Faraday Discussions, Vol. 211
  • DOI: 10.1039/c8fd00039e

ROY revisited, again: the eighth solved structure
journal, January 2018

  • Tan, Melissa; Shtukenberg, Alexander G.; Zhu, Shengcai
  • Faraday Discussions, Vol. 211
  • DOI: 10.1039/c8fd00039e

Discovery of new polymorphs of the tuberculosis drug isoniazid
journal, January 2020

  • Zhang, Keke; Fellah, Noalle; Shtukenberg, Alexander G.
  • CrystEngComm
  • DOI: 10.1039/d0ce00440e

Confinement-induced polymorphism in acetylsalicylic acid–nanoporous glass composites
journal, August 2018


Structure prediction drives materials discovery
journal, April 2019


Evolutionary niching in the GAtor genetic algorithm for molecular crystal structure prediction
journal, January 2018

  • Curtis, Farren; Rose, Timothy; Marom, Noa
  • Faraday Discussions, Vol. 211
  • DOI: 10.1039/c8fd00067k

Probing stress induced phase transformation in aspirin polymorphs using Raman spectroscopy enabled nanoindentation
journal, January 2019

  • Manimunda, Praveena; Syed Asif, S. A.; Mishra, Manish Kumar
  • Chemical Communications, Vol. 55, Issue 62
  • DOI: 10.1039/c9cc04538d

Control and prediction of the organic solid state: a challenge to theory and experiment
journal, September 2018

  • Price, Sarah L.
  • Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 474, Issue 2217
  • DOI: 10.1098/rspa.2018.0351

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