Commercial fluorometholone, CAS #426-13-1, crystallizes in the monoclinic space group P21 (#4) with a = 6.40648(2), b = 13.43260(5), c = 11.00060(8) Å, β = 92.8203(5)°, V = 945.517(5) Å3, and Z = 2. A reduced cell search in the Cambridge Structural Database yielded one previous structure determination, using single-crystal data at 292 K. In this work, the sample was ordered from the United States Pharmacopeial Convention (Lot # R032K0) and analyzed as-received. The room temperature (295 K) crystal structure was refined using synchrotron (λ = 0.412826 Å) powder diffraction data and optimized using density functional theory (DFT) techniques. Hydrogen positions were included as a part of the structure and were re-calculated during the refinement. The diffraction data were collected on beamline 11-BM at the Advanced Photon Source, Argonne National Laboratory, and the powder X-ray diffraction pattern of the compound has been submitted to ICDD® for inclusion in the Powder Diffraction File™. The agreement of the Rietveld-refined and DFT-optimized structures is excellent; the root-mean-square Cartesian displacement is 0.060 Å. In addition to the O–H⋯O hydrogen bonds observed by Park et al. (Park, Y. J., Lee, M. Y., and Cho, S. I. (1992). “Fluorometholone,” J. Korean Chem. Soc. 36, 812–817), C–H⋯O hydrogen bonds contribute to the crystal energy.

中文翻译：

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氟米龙的粉末 X 射线衍射，C22H29FO4

商业氟米龙，CAS #426-13-1，在单斜空间群中结晶磷21(#4) 与一种= 6.40648(2),b= 13.43260(5),C= 11.00060(8) 埃，β= 92.8203(5)°,五= 945.517(5) Å3， 和Z= 2. 剑桥结构数据库中的简化单元搜索产生了一个先前的结构测定，使用 292 K 的单晶数据。在这项工作中，样品是从美国药典公约 (Lot # R032K0) 订购并分析为-已收到。室温（295 K）晶体结构使用同步加速器（λ= 0.412826 Å) 粉末衍射数据并使用密度泛函理论 (DFT) 技术进行优化。氢位置作为结构的一部分包括在内，并在细化过程中重新计算。衍射数据是在阿贡国家实验室高级光子源的光束线 11-BM 上收集的，该化合物的粉末 X 射线衍射图已提交给 ICDD® 以包含在粉末衍射文件™ 中。Rietveld 改进和 DFT 优化结构的一致性非常好；均方根笛卡尔位移为 0.060 Å。除了 Park 观察到的 O-H⋯O 氢键等。(Park, YJ, Lee, MY 和 Cho, SI (1992）。“氟米龙”，J. Korean Chem。社会党。36, 812-817), C-H⋯O 氢键对晶体能量有贡献。