Gainsford Graeme J, Ashraf Mohamed, Kay Andrew J
Carbohydrate Chemistry Group, Industrial Research Limited, PO Box 31-310, Lower Hutt, New Zealand.
Acta Crystallogr Sect E Struct Rep Online. 2013 Mar 1;69(Pt 3):o343-4. doi: 10.1107/S1600536813003188. Epub 2013 Feb 6.
The asymmetric unit of the title compound, 2C20H22N3O3(+)·SO4(2-)·H2O, contains four cations, two sulfate anions and two lattice water mol-ecules. One of the four cations shows a different conformation of the hy-droxy-ethyl group; the remaining three are all essentially superimposable. Two cations exhibit two-site orientational disorder [ratios = 0.524 (5):0.476 (5) and 0.616 (6):0.384 (6)] of the last two atoms of their hy-droxy-ethyl groups, and one water mol-ecule is disordered over two positions in a 0.634 (13):0.366 (13) ratio. Each imine H atom is intra-molecularly in contact with the adjacent carboxyl O atom, forming an S(6) motif, while all the carb-oxy-lic acid H atoms are hydrogen bonded to O atoms of the sulfate anions. Other notable hydrogen-bond inter-actions involve (methyl-ene, phenyl and imine chain) C-H⋯O (sulfate and carbox-yl) and O-H⋯O(water) contacts, making up a comprehensive three-dimensional network involving D2(2)(n), with n = 4-6 and 15-16, and C2(2)(17) classical hydrogen-bond motifs. The crystal investigated was twinned by pseudomerohedry with a twin component ratio of 0.4745 (12):0.5255 (12).
标题化合物2C₂₀H₂₂N₃O₃⁺·SO₄²⁻·H₂O的不对称单元包含四个阳离子、两个硫酸根阴离子和两个晶格水分子。四个阳离子中的一个显示出羟乙基的构象不同；其余三个基本重叠。两个阳离子的羟乙基的最后两个原子存在双位点取向无序[比例 = 0.524 (5):0.476 (5) 和 0.616 (6):0.384 (6)]，并且一个水分子在两个位置上无序，比例为0.634 (13):0.366 (13)。每个亚胺H原子在分子内与相邻的羧基O原子接触，形成一个S(6)基序，而所有羧酸H原子均与硫酸根阴离子的O原子形成氢键。其他值得注意的氢键相互作用包括（亚甲基、苯基和亚胺链）C-H⋯O（硫酸根和羧基）和O-H⋯O（水）接触，构成了一个涉及D2(2)(n)（n = 4 - 6和15 - 16）以及C2(2)(17)经典氢键基序的综合三维网络。所研究的晶体通过假旋转孪晶形成孪晶，孪晶组分比例为0.4745 (12):0.5255 (12)。
