title: Invariom-model refinement of L-valinol.
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 figures 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.
authors.affiliation: Chemistry M313, School of Biomedical, Biomolecular and Chemical Sciences, University of Western Australia, Crawley, WA 6009, Australia. birger@cyllene.uwa.edu.au
authors.forename: Birger
authors.initials: B
authors.lastname: Dittrich
authors.forename: Parthapratim
authors.initials: P
authors.lastname: Munshi
authors.forename: Mark A
authors.initials: MA
authors.lastname: Spackman
mesh_terms: D002625:Chemistry, Organic / Q000379:methods; D004583:Electrons; D005583:Fourier Analysis; D006860:Hydrogen Bonding; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D015394:Molecular Structure; D014633:Valine / Q000031:analogs & derivatives* / Q000737:chemistry; D014961:X-Ray Diffraction
chemical_list: C040994:valinol; D014633:Valine