Li Tao, Yang Lin, Wang Yuan Cheng, Lian Qiang
School of Life Sciences, Fujian Agriculture and Forestry University, Fuzhou, Fujian 350002, People's Republic of China.
Acta Crystallogr Sect E Struct Rep Online. 2011 Dec 1;67(Pt 12):o3366-7. doi: 10.1107/S160053681104757X. Epub 2011 Nov 19.
The title compound, C(19)H(23)F(2)N(4)O(3) (+)·0.5SO(4) (2-)·2.5H(2)O, an anti-bacterial fluoro-quinolone, crystallized as a racemic twin (major twin component = 0.633) in the chiral space group P1. The asymmetric unit contains two sparfloxacinium cations, one sulfate anion and five mol-ecules of water of solvation. The bond lengths and angles of both cations are almost identical. The quinoline ring systems in the cations are essentially planar, the mean deviations from the best plane being 0.045 (2) and 0.054 (2) Å and make π-π inter-actions with each other [centroid-centroid distances of 3.692 (4) Å and 3.744 (4) Å]. The crystal structure features inter-molecular O-H⋯O, O-H⋯S, N(+)-H⋯O, N(+)-H⋯S and N-H⋯O hydrogen bonds together with intra-molecular O-H⋯O and N-H⋯O hydrogen bonds. As a result, a three-dimensional supra-molecular structure is observed.
标题化合物C(19)H(23)F(2)N(4)O(3) (+)·0.5SO(4) (2-)·2.5H(2)O，一种抗菌氟喹诺酮，在手性空间群P1中结晶为外消旋孪晶（主要孪晶组分 = 0.633）。不对称单元包含两个司帕沙星阳离子、一个硫酸根阴离子和五个溶剂化水分子。两个阳离子的键长和键角几乎相同。阳离子中的喹啉环系统基本呈平面状，与最佳平面的平均偏差分别为0.045 (2) 和0.054 (2) Å，并相互形成π-π相互作用[质心-质心距离为3.692 (4) Å和3.744 (4) Å]。晶体结构具有分子间O-H⋯O、O-H⋯S、N(+)-H⋯O、N(+)-H⋯S和N-H⋯O氢键以及分子内O-H⋯O和N-H⋯O氢键。因此，观察到三维超分子结构。
