Crystal and molecular structure of hexapyrronium bromide [3-(2-cyclohexyl-2-hydroxy-2-phenylacetoxy)-1,1-dimethylpyrrolidinium bromide]

Abstract

The structure of the title compound (I) has been determined by single-crystal X-ray diffraction. Crystals are monoclinic with Z= 4 in a unit cell of dimensions: a= 17·167(8), b= 9·796(4), c= 12·185(6)Å, β= 101·63(2)°, space group P2₁/c. The structure was solved by Patterson and Fourier methods and refined by least-squares to R 0·048 for 1593 observed diffractometer data. All hydrogen atoms were located. The ester bridge is planar: the phenyl group makes an angle of 63° and the mean plane of the cyclohexyl group an angle of 69° with the ester plane. The angle between the phenyl group and mean plane of the cyclohexyl group is 84°. The pyrrolidine ring is in the envelope conformation with the nitrogen atom out of the plane. A hydrogen bond between the bromide ion and the hydroxy oxygen was found.