3,4-dihydroxy-6-fluoro-DL-phenylananine monohydrate

This structer was produced by RasMol,
and stucked by GifBuilder (Yves Piguet, 1997)

ORTEP-III (Burnett, 1996) drawing
Central delivery of 3,4-dihydroxy-L-phenylananine (L-DOPA) is a target in therapeutic strategy for Parkinson's disease or in diagnoses for cognitive disorder of brain. Radiofluorinated analogue of L-DOPA, 3,4-Dihydroxy-6-[18F]fluoro-L-phenylalanine ([18F]-L-DOPA) is used as a tracer in the positron emission tomography (PET) studies of the dopamine metabolism in the normal and pathological brain.1 It is assumed on the basis of the biochemical and pharmacological similarity that the distribution and metabolism of F-L-DOPA reflect those of L-DOPA. We examine the crystal structure of [19F]-DL-DOPA as a stable isotopic compound of [18F]-L-DOPA.

Paper: Crystal Structure of 3,4-Dihydroxy-6-fluoro-DL-phenylananine (F-DOPA) Monohydrate Used as a Positron Emission Tomography (PET) Imaging Ligand,
Mitsunobu DOI, Masahiro SASAKI, Hisahiro KAWAI and Toshimasa ISHIDA
Analytical Sciences (1998), 14, 1189-90.

X-Ray Data Summary

formulaC9 H10 F N O4 + H2O
space groupP21/c
Cell Crystal
a (Ang) 10.626(3) description needle
b (Ang) 7.482(3) colour colorless
c (Ang) 13.065(4) size (mm) 0.5x0.09x0.09
alpha (deg) 90.0 Dx (g/ml) 1.553
beta (deg) 106.23(2) F(000) 488
gamma (deg) 90.0 mu(CuKa) 1.206
V (Ang^3) 997.4(6)
Z 4
Refinement Diffrn measurement
Flack device typeRigaku AFC5R/RU-200
parameters 147 decay 0.7 %
restraints 0 index limit-12-h-12,-8-k-0,-15-L-15
R_factor_all 0.0592theta (deg.) 4.33 - 65.58
R_factor_gt 0.0453total reflections 3239 include Friedel pairs
wR_factor_ref0.1321reflections(obs) 1393 .gt. 2sigma(I)
wR_factor_gt 0.1186Structure
shift/su_max lt.0.001solution SHELXS-97
shift/su_mean lt.0.001 refinement SHELXL-97

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Date: Jun.1998