Crystal and molecular structure of 1-Phenoxy(α-methyl) acetyl-2-diethylamino-3-phenyl-1,3,2-diazaphospholidin-4-one-2-sulfide

The crystal of the title compound (C21H28N3O3PS, M-r=431. 48) belongs to the monoclinic system space group with P2(1)/n, a=13. 253(3), b= 7. 979(2), c=21.475(4) Angstrom, beta=97. 44(3)degrees 1 5/=2251. 8(9)Angstrom(3), Z=4 D-c= 1. 273g/cm(3), mu= 2.41cm(-1), F(000)=912. The final R is 0. 0624 and omega R is 0.1614 for 3840 observed reflections [I>2 sigma(I)]. The results of structure analysis indicate that the five-membered heterocycle is coplanar. The P(1)-N(1), P(1)-N(2), P(1)-N(3) bond lengths (1.625, 1.709, 1.694 Angstrom, respectively) indicate the existence of the d-p, pi bonds between P and nitrogen atoms of the title compound. It also reveals that the configurations of two chiral centers C(31) and P(1) are S and R respectively.