anti-2-Hydr­oxy-2-methyl-1-tetra­lone oxime: X-ray and density functional theory study

Crystals of the title racemic compound, C11H13NO2, consist of two types of mol­ecules (conformers); one mol­ecule has an exocyclic OH group in an equatorial position and the other has this group in an axial position. Consequently, the hydrogen‐bond schemes for the two mol­ecules are different. The m...

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Bibliographic Details
Published in:Acta crystallographica. Section C, Crystal structure communications Crystal structure communications, 2006-04, Vol.62 (4), p.o199-o202
Main Authors: Langer, Vratislav, Gyepesová, Dalma, Mach, Pavel, Scholtzová, Eva, Sališová, Marta, Boháč, Andrej, Gášpár, Boris
Format: Article
Language:English
Subjects:
Crystal structure
Crystallography
Density
Hydrogen bonds
Molecules
Theory
Online Access:Get full text
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Summary:Crystals of the title racemic compound, C11H13NO2, consist of two types of mol­ecules (conformers); one mol­ecule has an exocyclic OH group in an equatorial position and the other has this group in an axial position. Consequently, the hydrogen‐bond schemes for the two mol­ecules are different. The mol­ecules with equatorial OH groups create infinite parallel chains (formed by the same enantio­mer), connected by centrosymmetric dimers of mol­ecules (of mixed enantio­mers), both with axial OH groups. Possible inter­conversion of the conformers and the flexibility of the mol­ecule were studied by means of different MP2 and density functional theory (DFT) methods. The optimization of the structure by the DFT method confirmed the types of the hydrogen bonds.
ISSN:0108-2701
1600-5759
DOI:10.1107/S0108270106005178