Karle J M, Karle I L
Department of Pharmacology, Walter Reed Army Institute of Research, Washington, DC 20307-5100.
Acta Crystallogr C. 1988 Jan 15;44 ( Pt 1):135-8. doi: 10.1107/s0108270187007911.
C5H15N2O3PS.3H2O, Mr = 268.3, orthorhombic, P2(1)2(1)2(1), a = 6.762 (1), b = 8.458 (1), c = 21.564 (3) A, V = 1233.3 A3, Z = 4, Dx = 1.445 g cm-3, Cu K alpha, lambda = 1.54178 A, mu = 36.1 cm-1. F(000) = 576, room temperature, final R = 3.55% for 1075 reflections with magnitude of Fo greater than 3 sigma. The overall conformation of the molecule is folded with an intramolecular hydrogen bond between N(3) and O(1) of the SPO3 group. The folded conformation of the molecule has a chiral twist. The molecule is a double zwitterion with the two phosphate hydrogens moved to the two nitrogen atoms, and the three P-O bonds are of equal length at 1.52 A. The S-P bond is unusually long at 2.12 A. Each H atom on each N atom and in each water molecule participates in hydrogen bonding. One of the N(7) hydrogen atoms forms a bifurcated intermolecular hydrogen bond to two of the phosphate O atoms.
C5H15N2O3PS·3H2O，Mr = 268.3，正交晶系，P2(1)2(1)2(1)，a = 6.762(1)，b = 8.458(1)，c = 21.564(3) Å，V = 1233.3 Å3，Z = 4，Dx = 1.445 g cm-3，Cu Kα，λ = 1.54178 Å，μ = 36.1 cm-1。F(000) = 576，室温，对于1075个|Fo|大于3σ的反射，最终R = 3.55%。分子的整体构象呈折叠状，在SPO3基团的N(3)和O(1)之间存在分子内氢键。分子的折叠构象具有手性扭曲。该分子是一个双两性离子，两个磷酸氢原子转移到两个氮原子上，三个P - O键长度相等，为1.52 Å。S - P键异常长，为2.12 Å。每个氮原子和每个水分子上的每个氢原子都参与氢键形成。N(7)的一个氢原子与两个磷酸O原子形成一个分叉的分子间氢键。
