The crystal structure of pomalidomide Form I has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Pomalidomide Form I crystallizes in the space group P-1 (#2) with a = 7.04742(9), b = 7.89103(27), c = 11.3106(6) Å, α = 73.2499(13), β = 80.9198(9), γ = 88.5969(6)°, V = 594.618(8) Å3, and Z = 2. The crystal structure is characterized by the parallel stacking of planes parallel to the bc-plane. Hydrogen bonds link the molecules into double layers also parallel to the bc-plane. Each of the amine hydrogen atoms acts as a donor to a carbonyl group in an N–H⋯O hydrogen bond, but only two of the four carbonyl groups act as acceptors in such hydrogen bonds. Other carbonyl groups participate in C–H⋯O hydrogen bonds. The powder pattern has been submitted to ICDD® for inclusion in the Powder Diffraction File™ (PDF®).

中文翻译：

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泊马度胺 I 型 C13H11N3O4 的晶体结构

pomalidomide I 型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，并使用密度泛函理论技术进行了优化。泊马度胺 I 型在空间群中结晶磷-1 (#2) 与一种= 7.04742(9),b= 7.89103(27),C= 11.3106(6) 埃，α= 73.2499(13),β= 80.9198(9),γ= 88.5969(6)°,五= 594.618(8) Å3， 和Z= 2. 晶体结构的特点是平行于平行于公元前-飞机。氢键将分子连接成双层，也平行于公元前-飞机。每个胺氢原子都充当 N-H⋯O 氢键中羰基的供体，但四个羰基中只有两个充当此类氢键中的受体。其他羰基参与 C-H⋯O 氢键。粉末图案已提交给 ICDD® 以包含在 Powder Diffraction File™ (PDF®) 中。