1356915-47-3Relevant academic research and scientific papers
Synthesis, crystal structure and ab initio studies of 5-Phenylamino-3- phenylimino-3H[1, 2]dithiole-4-carboxylic acid ethyl ester
Ghalib, Raza Murad,Hashim, Rokiah,Silva, P.S. Pereira,Sulaiman, Othman
, p. 1889 - 1893 (2011)
5-Phenylamino-3-phenylimino-3H[1, 2]dithiole-4-carboxylic acid ethyl ester, C18H16N2O2S2, (I), has been synthesized and the structure has been solved by X-ray diffraction. The crystals are triclinic, space group P1, with a = 5.7127(2) A, b = 12.1757(5) A, c = 14.0734(5) A, a =112.1217(16)°, b = 97.786(2)°, c = 100.694(2) °, Mr = 356.45, V = 868.11(6) A 3, Z = 2 and R = 0.0373. In the title compound there is an intramolecular N-H O hydrogen bond. The crystal structure is stabilized only by weak C-H π and π π interactions as well as by van der Waals forces. The geometry of the isolated molecule was optimized by ab initio quantum mechanical calculations, employing both molecular orbital Hartree-Fock (HF) and density functional theory (DFT) methods. In the DFT calculation the minimum energy was achieved for a conformation very similar to that of the solid-state molecule. Springer Science+Business Media, LLC 2011.
Synthesis and crystal structure of (Z)-ethyl 5-(phenylamino)-3- (phenylimino)-3H-1,2-dithiole-4-carboxylate
Parveen, Mehtab,Mehdi, Sayed H.,Siddiqui, Mohammad N.,Fettouhi, Mohammed B.
, p. 3469 - 3476 (2011)
The compound (Z)-ethyl 5-(phenylamino)-3-(phenylimino)-3H-1,2-dithiole-4- carboxylate 3 has been synthesized by the reaction of ethylacetoacetate 1 and phenylisothiocyanate 2. Its structure has been established by 1H NMR, 13C NMR, infrared, mass spectra, and X-ray crystallography.
