The crystal structure of danofloxacin mesylate has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Danofloxacin mesylate crystallizes in space group P1 (#1) with a = 6.77474(8), b = 12.4973(4), c = 12.82826(28) Å, α = 84.8709(29), β = 87.7501(10), γ = 74.9916(4)°, V = 1044.723(11) Å3, and Z = 2. The protonation of the danofloxacin cations was established by the analysis of potential intermolecular interactions and differs from that expected from isolated-cation calculations. The crystal structure consists of alternating layers of cations and anions parallel to the ac-plane. There is parallel stacking of the oxoquinoline rings along the a-axis. The expected N–H⋯O hydrogen bonds between the cations and anions are not present. Each cation makes an N–H⋯O hydrogen bond with the other cation, resulting in zig-zag chains along the a-axis. Both cations have strong intramolecular O–H⋯O hydrogen bonds. There are several C–H⋯O hydrogen bonds between the danofloxacin cations and mesylate anions. The powder pattern has been submitted to ICDD® for inclusion in the Powder Diffraction File™ (PDF®).

使用同步加速器 X 射线粉末衍射数据解析和精炼了甲磺酸达氟沙星的晶体结构，并使用密度泛函理论技术进行了优化。甲磺酸达诺沙星在空间群P1 (#1) 中结晶， a = 6.77474(8), b = 12.4973(4), c = 12.82826(28) Å, α = 84.8709(29), β = 87.7501(10), γ = 74.9916(4)°、V = 1044.723(11) Å 3和Z = 2。达氟沙星阳离子的质子化是通过分析潜在的分子间相互作用确定的，与分离阳离子计算的预期不同。晶体结构由平行于交流平面的阳离子和阴离子的交替层组成。氧代喹啉环沿a轴平行堆叠。阳离子和阴离子之间不存在预期的 N-H⋯O 氢键。每个阳离子与另一个阳离子形成 N–H⋯O 氢键，从而形成沿 a轴的锯齿形链。两种阳离子都具有很强的分子内 O-H⋯O 氢键。达氟沙星阳离子和甲磺酸根阴离子之间存在多个C-H⋯O氢键。粉末图案已提交给 ICDD® 以包含在粉末衍射文件™ (PDF®) 中。