The crystal structure of cloxacillin sodium monohydrate has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional techniques. Cloxacillin sodium monohydrate crystallizes in space group P212121 (#19) with a = 7.989 36(12), b = 10.918 09(10), c = 25.559 3(6) Å, V = 2229.50(5) Å3, and Z = 4. The crystal structure is characterized by corner-sharing chains of irregular NaO5 polyhedra along the a-axis. The carboxylate group chelates to the Na and bridges two Na cations. The coordination sphere is completed by the water molecule and a carbonyl group. The Na–O bonds are mostly ionic but have some covalent character. The bond valence sum of the Na is 1.14. The water molecule acts as a donor to the carboxylate group and a carbonyl oxygen. It is an acceptor in C–H⋯O hydrogen bonds from a methyl group and a ring carbon. The crystal structure of cloxacillin sodium monohydrate is very similar to that of the fluorinated derivative (CSD Refcode BEBCAM), reflecting the similarity of the lattice parameters. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™.

氯沙西林钠一水合物的晶体结构已使用同步加速器X射线粉末衍射数据进行了解析和改进，并使用密度泛函技术进行了优化。氯西林钠一水合物在空间群P 2 1 2 1 2 1（＃19）中结晶，a = 7.989 36（12），b = 10.918 09（10），c = 25.559 3（6）Å，V = 2229.50（5）埃3，与ž = 4的晶体结构的特征在于不规则的NaO的共角链5沿多面体一个-轴。羧酸盐基团螯合到Na并桥接两个Na阳离子。配位球由水分子和羰基完成。Na–O键大部分为离子键，但具有某些共价特征。Na的键价和为1.14。水分子充当羧酸根和羰基氧的供体。它是甲基和环碳在C–H⋯O氢键中的受体。氯西林钠一水合物的晶体结构与氟化衍生物（CSD Refcode BEBCAM）的晶体结构非常相似，反映出晶格参数的相似性。粉末图案已提交给ICDD，以包含在Powder Diffraction File™中。