Bontchev Ranko P, Moore Robert C
Sandia National Laboratories, Albuquerque, NM 87185-0779, USA.
Carbohydr Res. 2005 Sep 26;340(13):2195-200. doi: 10.1016/j.carres.2005.06.030.
Ammonium D-glucarate, NH(4)(C(6)H(9)O(8)) [ammonium D-saccharate, NH(4)-SAC], has been synthesized, and its crystal structure solved by single-crystal X-ray diffraction methods. NH(4)-SAC crystallizes in the monoclinic space group P2(1) (#4) with cell parameters a = 4.8350(4) Angstroms, b = 11.0477(8) Angstroms, c = 16.7268(12) Angstroms, beta = 90.973(1) degrees, V = 894.34(12) Angstroms(3), Z = 3. The structure was refined by full-matrix least-squares on F(2) yielding final R-values (all data) R1 = 0.0353 and R(w)2 = 0.0870. The structure consists of alternating (NH(4))(+) and (C(6)H(11)O(6))(-) layers parallel to the bc plane. An extended network of N-H...O(SAC) and O(SAC)-H...O(SAC) hydrogen bonds provide the 3-D connectivity. The aqueous solubility (S(w)) has been shown to be pH independent at ambient conditions within the range 4.5 < pH < 10 with S(w) = 2.19 M/L, whose value is about a factor of two lower than that of the ammonium isosaccharate analogue.
D - 葡糖二酸铵，NH₄(C₆H₉O₈) [D - 糖二酸铵，NH₄ - SAC] 已被合成，并通过单晶X射线衍射方法解析了其晶体结构。NH₄ - SAC以单斜空间群P2₁（#4）结晶，晶胞参数为a = 4.8350(4) Å，b = 11.0477(8) Å，c = 16.7268(12) Å，β = 90.973(1)°，V = 894.34(12) ų，Z = 3。结构通过对F₂进行全矩阵最小二乘法精修，最终得到的R值（所有数据）为R1 = 0.0353和R(w)2 = 0.0870。该结构由平行于bc平面的交替(NH₄)⁺和(C₆H₁₁O₆)⁻层组成。N - H...O(SAC)和O(SAC) - H...O(SAC)氢键的扩展网络提供了三维连通性。在环境条件下，4.5 < pH < 10范围内，其水溶解度（S(w)）已被证明与pH无关，S(w) = 2.19 M/L，其值比异糖二酸铵类似物的约低两倍。
