Furosemide's one little hydrogen atom: NMR crystallography structure verification of powdered molecular organics.
The potential of NMR crystallography to verify molecular crystal structures deposited in structural databases is evaluated, with two structures of the pharmaceutical furosemide serving as examples. While the structures differ in the placement of one H atom, using this approach, we verify one of the structures in the Cambridge Structural Database using quantitative tools, while establishing that the other structure does not meet the verification criteria.
Department of Chemistry, University of Durham, Durham DH1 3LE, UK. paul.hodgkinson@durham.ac.uk.
Cory M
CM
Widdifield
Department of Chemistry, University of Durham, Durham DH1 3LE, UK. paul.hodgkinson@durham.ac.uk.
Harry
H
Robson
Department of Chemistry, University of Durham, Durham DH1 3LE, UK. paul.hodgkinson@durham.ac.uk.
Paul
P
Hodgkinson
D018360:Crystallography, X-Ray; D005665:Furosemide / Q000737:chemistry*; D006859:Hydrogen / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D015394:Molecular Structure; D011208:Powders
D011208:Powders; D005665:Furosemide; D006859:Hydrogen