Repository logo

Infoscience

  • English
  • French
Log In
Logo EPFL, École polytechnique fédérale de Lausanne

Infoscience

  • English
  • French
Log In
  1. Home
  2. Academic and Research Output
  3. Journal articles
  4. NMR crystallography of oxybuprocaine hydrochloride, Modification II
 
research article

NMR crystallography of oxybuprocaine hydrochloride, Modification II

Harris, Robin K.
•
Cadars, Sylvian
•
Emsley, Lyndon  
Show more
2007
Physical Chemistry Chemical Physics

The C-13 CPMAS spectrum is presented for the polymorph of oxybuprocaine hydrochloride which is stable at room temperature, i.e. Mod. II degrees. It shows crystallographic splittings arising from the fact that there are two molecules, with substantially different conformations, in the asymmetric unit. An INADEQUATE two-dimensional experiment was used to link signals for the same independent molecule. The chemical shifts are discussed in relation to the crystal structure. Of the four ethyl groups attached to NH+ nitrogens, one gives rise to unusually low chemical shifts, very different from those of the other three ethyl groups. This is attributed empirically to gamma-gauche conformational effects, as is confirmed by shielding computations. These considerations allow C-13 signals to be assigned to specific carbons in the two crystallographically inequivalent molecules in the crystal structure. Indeed, information about the conformations is inherent in the NMR spectrum, which thus provides data of crystallographic significance. A C-13/H-1 HETCOR experiment enabled resolution to be obtained in the H-1 dimension and allowed H-1 and C-13 signals for the same independent molecule to be linked.

  • Details
  • Metrics
Type
research article
DOI
10.1039/b614318k
Web of Science ID

WOS:000243204200005

Author(s)
Harris, Robin K.
Cadars, Sylvian
Emsley, Lyndon  
Yates, Jonathan R.
Pickard, Chris J.
Jetti, Ram K. R.
Griesser, Ulrich J.
Date Issued

2007

Publisher

ROYAL SOC CHEMISTRY

Published in
Physical Chemistry Chemical Physics
Volume

9

Issue

3

Start page

360

End page

368

Editorial or Peer reviewed

REVIEWED

Written at

OTHER

EPFL units
LRM  
Available on Infoscience
January 8, 2015
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/110072
Logo EPFL, École polytechnique fédérale de Lausanne
  • Contact
  • infoscience@epfl.ch

  • Follow us on Facebook
  • Follow us on Instagram
  • Follow us on LinkedIn
  • Follow us on X
  • Follow us on Youtube
AccessibilityLegal noticePrivacy policyCookie settingsEnd User AgreementGet helpFeedback

Infoscience is a service managed and provided by the Library and IT Services of EPFL. © EPFL, tous droits réservés