A model for the crystal structure of carbadox has been generated and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Carbadox crystallizes in space group P21 (#4) with a = 13.8155(3), b = 21.4662(1), c = 16.3297(3) Å, β = 110.0931(7)°, V = 4548.10(3) Å3, and Z = 16. The crystal structure is characterized by approximately parallel stacking of the eight independent carbadox molecules parallel to the bc-plane. There are two different molecular configurations of the eight carbadox molecules; five are in the lower-energy configuration and three are in a ~10% higher-energy configuration. This arrangement likely achieves the lowest-energy crystalline packing via hydrogen bonding. Hydrogen bonds link the molecules both within and between the planes. Each of the amino groups forms a N–H⋯O hydrogen bond to an oxygen atom of the 1,4-dioxidoquinoxaline ring system of another molecule. The result is four pairs of hydrogen-bonded molecules, which form rings with graph set R2,2(14). Variation in specimen preparation can affect the preferred orientation of particles considerably. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).

中文翻译：

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卡巴氧 C11H10N4O4 的拟议晶体结构

使用同步加速器 X 射线粉末衍射数据生成和完善了卡巴氧晶体结构的模型，并使用密度泛函理论技术进行了优化。卡巴氧化在空间群中结晶P21(#4) 与A= 13.8155(3),乙= 21.4662(1),C= 16.3297(3) 埃,β= 110.0931(7)°,V= 4548.10(3) 埃3， 和Z= 16. 晶体结构的特征是八个独立的卡巴氧分子平行于晶体近似平行堆叠。公元前-飞机。八种卡巴氧分子有两种不同的分子构型；五个处于较低能量配置，三个处于约 10% 的高能量配置。这种排列可能通过氢键实现最低能量的晶体堆积。氢键将平面内和平面之间的分子连接起来。每个氨基与另一个分子的 1,4-二氧化喹喔啉环系统的氧原子形成 N–H⋯O 氢键。结果是四对氢键分子，它们形成具有图形集的环R2,2(14)。样品制备的变化会显着影响颗粒的优选方向。粉末图案已提交给 ICDD 以包含在粉末衍射文件™ (PDF®) 中。