(E)-Methyl 2-anilinomethylene-3-oxobutanoate: X-ray and density functional theory studies
Journal article, 2007

Molecules of the title compound, C12H13NO3, are not planar and are stabilized by electrostatic interactions, as the dipole moment of the molecule is 3.76 D. They are also stabilized by intramolecular hydrogen bonds of N...O and C...O types, and by a complicated network of weak intermolecular hydrogen bonds of the C...O type. This paper also reports the theoretical investigation of the hydrogen bonding and electronic structure of the title compound using natural bond orbital (NBO) analysis.

density functional theory

X-ray strucrure determinatio

natural bond orbital analysis


Vratislav Langer

Chalmers, Chemical and Biological Engineering, Environmental Inorganic Chemistry

Eva Scholtzová

Viktor Milata

Tomas Solcan

Acta Crystallographica Section C: Crystal Structure Communications

0108-2701 (ISSN) 1600-5759 (eISSN)

Vol. C63 9 o552-o554

Subject Categories

Pharmaceutical Sciences

Biochemistry and Molecular Biology

Medical Biotechnology (with a focus on Cell Biology (including Stem Cell Biology), Molecular Biology, Microbiology, Biochemistry or Biopharmacy)

Organic Chemistry

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