Quantitative comparisons between α, β, γ, and δ pyrazinamide (PZA) polymorphs

Quantitative comparisons between α, β, γ, and δ pyrazinamide (PZA) polymorphs The quantitative visualizations and comparisons between the four pyrazinamide (PZA) polymorphs (α, β, γ and δ) have been investigated by graphical tools based on three-dimensional Hirshfeld surfaces and two-dimensional fingerprint plots. The comparisons were performed in terms of crystal structure, d e, Shape index, Curvedness and d norm surfaces, and fingerprint plots. The results revealed that the α and γ forms featured with 1D chains and the π···π stacking motifs belong to γ-motif, rich in π···π interactions and form infinite face-to-face stacks, β and δ forms featured with dimer unit and the π···π stacking motifs belong to γ- and herringbone–motif, respectively, the herringbone motif of δ form rich in C–H···π and edge-to-face interactions. We also correlated the phase transformation points of α, β, and δ PZA forms with the ratio of the percentage surface coverage of the N–H···O hydrogen bonds over that of the N–H···N hydrogen bonds, and found a negative correlation. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Research on Chemical Intermediates Springer Journals

Quantitative comparisons between α, β, γ, and δ pyrazinamide (PZA) polymorphs

Loading next page...
 
/lp/springer_journal/quantitative-comparisons-between-and-pyrazinamide-pza-polymorphs-gYp6rziJEO
Publisher
Springer Netherlands
Copyright
Copyright © 2014 by Springer Science+Business Media Dordrecht
Subject
Chemistry; Catalysis; Physical Chemistry; Inorganic Chemistry
ISSN
0922-6168
eISSN
1568-5675
D.O.I.
10.1007/s11164-014-1798-z
Publisher site
See Article on Publisher Site

Abstract

The quantitative visualizations and comparisons between the four pyrazinamide (PZA) polymorphs (α, β, γ and δ) have been investigated by graphical tools based on three-dimensional Hirshfeld surfaces and two-dimensional fingerprint plots. The comparisons were performed in terms of crystal structure, d e, Shape index, Curvedness and d norm surfaces, and fingerprint plots. The results revealed that the α and γ forms featured with 1D chains and the π···π stacking motifs belong to γ-motif, rich in π···π interactions and form infinite face-to-face stacks, β and δ forms featured with dimer unit and the π···π stacking motifs belong to γ- and herringbone–motif, respectively, the herringbone motif of δ form rich in C–H···π and edge-to-face interactions. We also correlated the phase transformation points of α, β, and δ PZA forms with the ratio of the percentage surface coverage of the N–H···O hydrogen bonds over that of the N–H···N hydrogen bonds, and found a negative correlation.

Journal

Research on Chemical IntermediatesSpringer Journals

Published: Sep 21, 2014

References

You’re reading a free preview. Subscribe to read the entire article.


DeepDyve is your
personal research library

It’s your single place to instantly
discover and read the research
that matters to you.

Enjoy affordable access to
over 12 million articles from more than
10,000 peer-reviewed journals.

All for just $49/month

Explore the DeepDyve Library

Unlimited reading

Read as many articles as you need. Full articles with original layout, charts and figures. Read online, from anywhere.

Stay up to date

Keep up with your field with Personalized Recommendations and Follow Journals to get automatic updates.

Organize your research

It’s easy to organize your research with our built-in tools.

Your journals are on DeepDyve

Read from thousands of the leading scholarly journals from SpringerNature, Elsevier, Wiley-Blackwell, Oxford University Press and more.

All the latest content is available, no embargo periods.

See the journals in your area

DeepDyve Freelancer

DeepDyve Pro

Price
FREE
$49/month

$360/year
Save searches from
Google Scholar,
PubMed
Create lists to
organize your research
Export lists, citations
Read DeepDyve articles
Abstract access only
Unlimited access to over
18 million full-text articles
Print
20 pages/month
PDF Discount
20% off