The crystal structure of atropine sulfate monohydrate has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional techniques. Atropine sulfate monohydrate crystallizes in space group P21/n (#14) with a = 19.2948(5), b = 6.9749(2), c = 26.9036(5) Å, β = 94.215(2)°, V = 3610.86(9) Å3, and Z = 4. Each of the two independent protonated nitrogen atoms participates in a strong hydrogen bond to the sulfate anion. Each of the two independent hydroxyl groups acts as a donor in a hydrogen bond to the sulfate anion, but only one of the water molecule hydrogen atoms acts as a hydrogen bond donor to the sulfate anion. The hydrogen bonds are all discrete but link the cations, anion, and water molecule along [101]. Although atropine and hyoscyamine (atropine is racemic hyoscyamine) crystal structures share some features, such as hydrogen bonding and phenyl–phenyl packing, the powder patterns show that the structures are very different. The powder pattern for atropine sulfate monohydrate has been submitted to ICDD for inclusion in the Powder Diffraction File™.

中文翻译：

---

硫酸阿托品一水合物的晶体结构，(C17H24NO3)2(SO4)·(H2O)

使用同步加速器 X 射线粉末衍射数据求解和细化硫酸阿托品一水合物的晶体结构，并使用密度泛函技术进行优化。一水硫酸阿托品在空间群中结晶磷21/n（＃14）与一种= 19.2948(5),b= 6.9749(2),C= 26.9036(5) 埃，β= 94.215(2)°,五= 3610.86(9) Å3， 和Z= 4. 两个独立的质子化氮原子中的每一个都参与了与硫酸根阴离子的强氢键。两个独立的羟基中的每一个都充当与硫酸根阴离子形成氢键的供体，但只有一个水分子氢原子充当硫酸根阴离子的氢键供体。氢键都是离散的，但沿着 [101] 连接阳离子、阴离子和水分子。尽管阿托品和莨菪碱（阿托品是外消旋莨菪碱）晶体结构具有一些共同特征，例如氢键和苯基-苯基堆积，但粉末图案显示结构差异很大。硫酸阿托品一水合物的粉末图案已提交给 ICDD，以纳入粉末衍射文件™。