(E)-Methyl 2-anilinomethylene-3-oxobutanoate: X-ray and density functional theory studies.
Molecules of the title compound, C(12)H(13)NO(3), 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.
Langer
Vratislav
V
Environmental Inorganic Chemistry, Department of Chemical and Biological Engineering, Chalmers University of Technology, SE-412 96 Göteborg, Sweden. langer@chalmers.se
Scholtzová
Eva
E
Milata
Viktor
V
Solcan
Tomás
T
D000090:Acetoacetates / Q000737:chemistry*; D000814:Aniline Compounds / Q000737:chemistry*; D002087:Butyrates / Q000737:chemistry*; D018360:Crystallography, X-Ray; D008958:Models, Molecular; D008968:Molecular Conformation
D000090:Acetoacetates; D000814:Aniline Compounds; D002087:Butyrates; C524202:methyl 2-anilinomethylene-3-oxobutanoate