The crystal structure of loteprednol etabonate Form II has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Loteprednol etabonate Form II crystallizes in the space group P21 (#4) with a = 11.96312(6), b = 14.91862(5), c = 6.75715(3) Å, β = 94.1584(3)°, V = 1202.796(6) Å3, and Z = 2. The crystal structure is characterized by herringbone layers in the ab-plane. The anisotropic displacement ellipsoid of the Cl atom is not oriented in a way which corresponds to a chemically sensible motion of this atom. The sample suffered damage in the X-ray beam, probably involving photolysis of the C–Cl bond. The most prominent hydrogen bond is the O–H⋯O hydrogen bond between the hydroxyl group and the carbonyl group of the steroid A ring. This hydrogen bond links the molecules into C1,1(9) chains along the b-axis. The powder pattern is included in the Powder Diffraction File™ (PDF®) as entry 00-066-1602; this study will allow inclusion of the atomic coordinates to the PDF entry.

中文翻译：

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依碳酸氯替泼诺 II 型 C24H31ClO7 的晶体结构

依碳酸氯替泼诺晶型 II 的晶体结构已使用同步加速器 X 射线粉末衍射数据进行求解和改进，并使用密度泛函技术进行了优化。依碳酸氯替泼诺形式 II 在空间群中结晶P21(#4) 与一种= 11.96312(6),b= 14.91862(5),C= 6.75715(3) 埃，β= 94.1584(3)°,五= 1202.796(6) Å3， 和Z= 2. 晶体结构的特点是人字形层抗体-飞机。Cl 原子的各向异性位移椭球的取向不与该原子的化学敏感运动相对应。样品在 X 射线束中受到损坏，可能涉及 C-Cl 键的光解。最突出的氢键是甾体A环的羟基与羰基之间的O-H⋯O氢键。这个氢键将分子连接成C1,1(9) 链沿b-轴。粉末图案作为条目 00-066-1602 包含在 Powder Diffraction File™ (PDF®) 中；这项研究将允许在 PDF 条目中包含原子坐标。