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™.

中文翻译：

---

氯唑西林钠一水合物的晶体结构，C19H17ClN3O5SNa(H2O)

使用同步加速器 X 射线粉末衍射数据求解和细化了氯唑西林钠一水合物的晶体结构，并使用密度泛函技术进行了优化。氯唑西林钠一水合物在空间群中结晶磷212121(#19) 与一种= 7.989 36(12),b= 10.918 09(10),C= 25.559 3（6）埃，五= 2229.50(5) Å3， 和Z= 4. 晶体结构的特征是不规则 NaO 的角共享链5多面体沿一种-轴。羧酸盐基团与 Na 螯合并桥接两个 Na 阳离子。配位球由水分子和羰基组成。Na-O 键主要是离子键，但具有一些共价特性。Na的键合价和为1.14。水分子充当羧酸酯基团和羰基氧的供体。它是来自甲基和环碳的 C-H⋯O 氢键的受体。氯唑西林钠一水合物的晶体结构与氟化衍生物（CSD Refcode BEBCAM）非常相似，反映了晶格参数的相似性。粉末图案已提交给 ICDD 以纳入粉末衍射文件™。