TY - JOUR
T1 - Invariom-model refinement of L-valinol
AU - Dittrich, B.
AU - Munshi, Parthapratim
AU - Spackman, Mark
PY - 2006
Y1 - 2006
N2 - The structure of L-valinol [(S)-(+)-2-amino-3-methylbutan-1-ol or hydroxylated L-valine], C5H13NO, has been determined at 100 K by single-crystal X-ray diffraction. The independent atom model geometry, Flack parameter and gures of merit are compared with results from an invariom structure refinement. The latter provides H-atom positions free of independent atom model bias and therefore yields a more accurate hydrogen-bond pattern, and the geometry from invariom refinement shows an improved agreement with results from a quantum chemical geometry optimization.
AB - The structure of L-valinol [(S)-(+)-2-amino-3-methylbutan-1-ol or hydroxylated L-valine], C5H13NO, has been determined at 100 K by single-crystal X-ray diffraction. The independent atom model geometry, Flack parameter and gures of merit are compared with results from an invariom structure refinement. The latter provides H-atom positions free of independent atom model bias and therefore yields a more accurate hydrogen-bond pattern, and the geometry from invariom refinement shows an improved agreement with results from a quantum chemical geometry optimization.
U2 - 10.1107/S0108270106037358
DO - 10.1107/S0108270106037358
M3 - Article
C2 - 17088630
SN - 0108-2701
VL - 62
SP - o633-o635
JO - Acta Crystallographica. Section C: Crystal Structure Communications
JF - Acta Crystallographica. Section C: Crystal Structure Communications
IS - 11
ER -