Karle J M, Karle I L
Department of Pharmacology, Walter Reed Army Institute of Research, Washington, DC 20307-5100.
Acta Crystallogr C. 1988 Jul 15;44 ( Pt 7):1218-21. doi: 10.1107/s0108270188002203.
C7H19N2O3PS.3H2O, Mr = 296.3, triclinic, P1, a = 6.859 (2), b = 7.077 (2), c = 16.326 (5) A, alpha = 96.64 (2), beta = 100.66 (2), gamma = 105.82 (2) degrees, V = 737.7 A3, Z = 2, D chi = 1.337 g cm-3, Mo K alpha, lambda = 0.71073 A, mu = 3.33 cm-1, F(000) = 320, room temperature, final R = 8.4% for 1614 reflections with /F0/ greater than 3 sigma. The overall conformation of the molecule is linear with a bend at the terminal N atom. The molecule is a double zwitterion with the two phosphate hydrogens residing on the two N atoms, and the three P-O bonds are of equal length at approximately 1.51 A. The S-P bond is unusually long at 2.13 A. Each H atom on each N atom and in each water molecule participates in hydrogen bonding. Within the crystalline lattice the molecule forms head-to-tail dimers.
C₇H₁₉N₂O₃PS·3H₂O，Mr = 296.3，三斜晶系，P1，a = 6.859(2)，b = 7.077(2)，c = 16.326(5) Å，α = 96.64(2)，β = 100.66(2)，γ = 105.82(2)°，V = 737.7 ų，Z = 2，Dχ = 1.337 g cm⁻³，钼Kα辐射，λ = 0.71073 Å，μ = 3.33 cm⁻¹，F(000) = 320，室温，对1614个|F₀|大于3σ的反射，最终R = 8.4%。分子的整体构象是线性的，在末端N原子处有一个弯曲。该分子是一个双两性离子，两个磷酸氢原子位于两个N原子上，三个P - O键长度相等，约为1.51 Å。S - P键异常长，为2.13 Å。每个N原子和每个水分子上的每个H原子都参与氢键形成。在晶格中，分子形成头对头的二聚体。
