The molecular structure of the title compound, C12H15NO4, has several features related to steric hindrance due to the ester and dimethylamine groups being located ortho with respect to one another. In particular, the carbonyl group of the ester is not coplanar with the ring, the amine N atom is in a pyramidal arrangement [the N atom is 0.2161 (12) Angstrom from the three C atoms to which it is bonded] and the C atom of the adjacent ester group lies 0.3784 (14) Angstrom out of the plane of the aromatic ring. The deformations found in the X-ray structure have been confirmed by ab initio quantum mechanical calculations.
Strong overcrowding in dimethyl 2-(dimethylamino)terephthalate
PELUSO, Andrea;CAROTENUTO, Maurizio;
2008
Abstract
The molecular structure of the title compound, C12H15NO4, has several features related to steric hindrance due to the ester and dimethylamine groups being located ortho with respect to one another. In particular, the carbonyl group of the ester is not coplanar with the ring, the amine N atom is in a pyramidal arrangement [the N atom is 0.2161 (12) Angstrom from the three C atoms to which it is bonded] and the C atom of the adjacent ester group lies 0.3784 (14) Angstrom out of the plane of the aromatic ring. The deformations found in the X-ray structure have been confirmed by ab initio quantum mechanical calculations.File in questo prodotto:
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