Sengupta R, Banerjee R, Dattagupta J K
Crystallography & Molecular Biology Division, Saha Institute of Nuclear Physics, Calcutta, India.
Acta Crystallogr C. 1998 Apr 15;54 ( Pt 4):497-9. doi: 10.1107/s0108270197015461.
The title molecule, a hydrated hemisulfate salt of ethyl(2-methyl-1-phenyl-2-propyl)ammonium, C11H18N+.0.5SO4(2-).H2O, consists of a phenethylamine skeleton in which the N atom is protonated. There are two molecules in the asymmetric unit, with the S atom of the SO4(2-) ion lying on a pseudo-twofold axis. The ethylamine side chain is in an extended conformation in both the symmetry-independent molecules. The distance of the N atom from the centre of the benzene ring is 5.1 A for molecule 1 and 5.3 A for molecule 2. The packing is stabilized by N-H...O and O-H...O hydrogen bonds.
标题分子为乙基(2-甲基-1-苯基-2-丙基)铵的半水合硫酸氢盐，化学式为C11H18N+.0.5SO4(2-).H2O，由一个N原子质子化的苯乙胺骨架组成。不对称单元中有两个分子，SO4(2-)离子的S原子位于一个伪二重轴上。在两个独立于对称的分子中，乙胺侧链均处于伸展构象。分子1中N原子到苯环中心的距离为5.1 Å，分子2中为5.3 Å。堆积通过N-H...O和O-H...O氢键得以稳定。
