No abstract

A novel cyclopropane derivative, 1-cyano-N-ptolylcyclopropanecarboxamide (C 12 H 12 N 2 O, Mr = 200.24) was synthesized and its structure was studied by X-ray diffraction, FTIR, 1 H and 13 C NMR spectrum and MS. The crystals are monoclinic, space group P2_1/c with a = 7.109 (4), b = 13.758 (7), c = 11.505 (6) Å , a = 90.00, b = 102.731 (8), c = 90.00°, V = 1097.6 (9) Å 3 , Z = 4, F(000) = 312, D c = 1.212 g/cm 3 , l = 0.0800 mm -1 , the final R = 0.0490 and wR = 0.1480 for 1,375 observed reflections with I > 2r(I). A total of 6,109 reflections were collected, of which 2,290 were independent (R int = 0.0290). Theoretical calculation of the title compound was carried out with HF/6-31G (d,p), B3LYP/6-31G (d,p), MP2/6-31G (d,p). The full geometry optimization was carried out using 6-31G(d,p) basis set, and the frontier orbital energy. Atomic net charges were discussed, and the structure-activity relationship was also studied. The preliminary biological test showed that the synthesized compound is bioactive against the KARI of Escherichia coli.

ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.

No abstract

ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.