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.
|Journal||Acta Crystallographica. Section C: Crystal Structure Communications|
|Publication status||Published - 2006|
Dittrich, B., Munshi, P., & Spackman, M. (2006). Invariom-model refinement of L-valinol. Acta Crystallographica. Section C: Crystal Structure Communications, 62(11), o633-o635. https://doi.org/10.1107/S0108270106037358