Brancatelli, Giovanna published the artcileCrystallographic and theoretical studies of (Z)/(E)-3-phenyl-4-(arylidene)isoxazol-5(4H)-ones, COA of Formula: C9H7NO2, the publication is Journal of Molecular Structure (2011), 998(1-3), 157-166, database is CAplus.
The arylidene-isoxazolone compounds, 3-phenyl-4-(2,4,6-trimethylbenzylidene)isoxazol-5(4H)-one, 3a, and 3-phenyl-4-(2,4,6-trimethoxybenzylidene)isoxazol-5(4H)-one, 3b, were prepared and characterized by IR spectroscopy and single-crystal X-ray diffraction. The X-ray anal. revealed that at the solid state the two mols. adopt different configuration at the exocyclic C=C bond, Z for 3a and E for 3b, resp. By using the d. functional theory (DFT) method with 6-31+G(d,p) basis set, the mol. geometry, vibrational frequencies, AOs and potential electrostatic maps were calculated and compared with the exptl. data. The calculated results showed that the optimized geometry can well reproduce the crystal structure. Calculations were performed about the thermodn. energy related to both the configurational isomer models of 3a,b in the ground state. In addition, a study aiming to understand the effect of the π-donor methoxy substituents on the proton affinity of the nitrogen atom was carried out.
Journal of Molecular Structure published new progress about 1076-59-1. 1076-59-1 belongs to isoxazole, auxiliary class Oxazoline,Benzene,Ester, name is 3-Phenylisoxazol-5(2H)-one, and the molecular formula is C9H7NO2, COA of Formula: C9H7NO2.
Referemce:
https://en.wikipedia.org/wiki/Isoxazole,
Isoxazole | C3H3NO – PubChem