Invariom-model refinement of L-valinol

B. Dittrich, Parthapratim Munshi, Mark Spackman

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

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.
Original languageEnglish
Pages (from-to)o633-o635
JournalActa Crystallographica. Section C: Crystal Structure Communications
Volume62
Issue number11
DOIs
Publication statusPublished - 2006

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