The crystal structure of prednicarbate has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Prednicarbate crystallizes in space group P212121 (#19) with a = 7.69990(3), b = 10.75725(3), c = 31.36008(11) Å, V = 2597.55(1) Å3, and Z = 4. In the crystal structure the long axis of the steroid ring system lies roughly parallel to the c-axis. The oxygenated side chains are orientated roughly perpendicular to the steroid ring system and are adjacent to each other, parallel to the ab-plane. The only traditional hydrogen bond donor in the prednicarbate molecule is the hydroxyl group O32–H33, but this does not participate in an O–H···O hydrogen bond. The nearest oxygen atoms to O32 are symmetry-related O32 at 4.495 Å, precluding the expected O–H···O hydrogen bond. The powder pattern has been submitted to ICDD® for inclusion in the Powder Diffraction File™.

中文翻译：

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Prednicarbate的晶体结构，C27H36O8

使用同步加速器 X 射线粉末衍射数据求解和细化了 prednicarbate 的晶体结构，并使用密度泛函技术进行了优化。Prednicarbate 在空间群中结晶磷212121(#19) 与一种= 7.69990(3),b= 10.75725(3),C= 31.36008(11) 埃，五= 2597.55(1) Å3， 和Z= 4. 在晶体结构中，类固醇环系统的长轴大致平行于C-轴。含氧侧链的方向大致垂直于类固醇环系统，并且彼此相邻，平行于抗体-飞机。Prednicarbate分子中唯一的传统氢键供体是羟基O32-H33，但这不参与O-H···O氢键。离O32最近的氧原子是4.495 Å的对称相关O32，排除了预期的O-H···O氢键。粉末图案已提交给ICDD®包含在粉末衍射文件™中。