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2‐Anilinomethyl­ene‐3‐oxobutane­nitrile: an X‐ray and density functional theory study
Authors:Pavel Mach,Vratislav Langer,Eva Scholtzová  ,Tomá  š   Solč  an,Ľ  ubomí  r Smrč  ok
Abstract:Mol­ecules of the title compound, C11H10N2O, are effectively planar. In the crystal structure, they are stabilized primarily by electrostatic inter­actions, as the dipole moment of the mol­ecule is 4.56 D. In addition, the mol­ecules are linked by weak C—H⋯N and C—H⋯O hydrogen bonds. An analysis of bonding conditions in the mol­ecule was carried out using natural bond orbital (NBO) formalism.
Keywords:
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