Zhang, Xinyuan published the artcileMolecular design on isoxazolone-based derivatives with large second-order harmonic generation effect and terahertz wave generation, SDS of cas: 1076-59-1, the publication is CrystEngComm (2016), 18(20), 3667-3673, database is CAplus.
A series of 3-phenyl-5-isoxazolone and 3-methyl-5-isoxazolone-based compounds with different electron donors were synthesized. Fourteen single crystals in this family were obtained by slow evaporation Single crystal X-ray studies showed that four new 3-phenyl-5-isoxazolone-based crystals, C20H18N2O2 (PDI), C15H11NO2S (PTI), C23H15NO2 (PFI), and C17H13NO2S (PMI-(I)), belong to the noncentrosymmetric space group. The inclinations to achieve noncentrosym. space groups in the 3-phenyl-5-isoxazolone-based crystals have been confirmed by first-principles calculations Powder second harmonic generation (SHG) tests revealed that the abovementioned four acentric crystals exhibited very large SHG intensities that were about 1 to 3 times that of OH1 (a commonly used nonlinear optical crystal) under 2.09μm light. Their UV-vis absorption, diffuse reflectance spectroscopy, and thermal properties were also characterized. Moreover, widely tunable and monochromatic terahertz difference frequency generation in the 3-phenyl-5-isoxazolone-based crystal C17H13NO3 (MLS) was realized for the first time.
CrystEngComm 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 C10H15NO, SDS of cas: 1076-59-1.
Referemce:
https://en.wikipedia.org/wiki/Isoxazole,
Isoxazole | C3H3NO – PubChem