4,4',4''-(Methane-triyl)triphenyl tris-(2,2,5,5-tetra-methyl-1-oxyl-3-pyrroline-3-carboxyl-ate) benzene tris-olvate.

ABSTRACT: In the asymmetric unit of the title compound, C(46)H(52)N(3)O(9)·3C(6)H(6), two of the benzene solvent mol-ecules are located in general positions and two are disposed about inversion centers. One of the benzene mol-ecules on an inversion center was grossly disordered and was excluded using the SQUEEZE subroutine in PLATON [Spek (2009 ?). Acta Cryst. D65, 148-155]. In addition, one of the 2,2,5,5-tetra-methyl-1-oxyl-3-pyrrolin-3-ylcarbonyl groups is disordered over two orientations with refined occupancies of 0.506?(2) and 0.494?(2). The 1-oxyl-3-pyrroline-3-carboxyl-ate groups are essentially planar, with mean deviations from the planes of 0.026?(2), 0.012?(2), 0.034?(4) and 0.011?(4)?Å. In the crystal structure, mol-ecules are connected by five weak inter-molecular C-H?O and four weak inter-molecular C-H??(benzene) inter-actions.

SUBMITTER: Schuetz D 

PROVIDER: S-EPMC2983865 | biostudies-other | 2010

REPOSITORIES: biostudies-other