The crystal structure of ipratropium bromide monohydrate has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional techniques. Ipratropium bromide monohydrate crystallizes in the space group P21/c (#14) with a = 8.21420(7) Å, b = 10.54617(13) Å, c = 24.0761(39) Å, β = 99.9063(7) °, V = 2054.574(22) Å3, and Z = 4. Both hydrogen atoms of the water molecule act as donors to the bromide cation, forming a ring with the graph set R2,4(8). The hydroxyl group also acts as a donor to Br. Several C–H⋯Br hydrogen bonds are present. The water molecule acts as an acceptor in two C–H⋯O hydrogen bonds from methyl groups. The ketone acts as an acceptor in C–H⋯O hydrogen bonds from methyl groups, a methylene group, and a methyne group. The hydroxyl group acts as an acceptor in a C–H⋯O hydrogen bond from a phenyl carbon atom. The powder pattern is included in the Powder Diffraction File™ as entry 00-066-1611.

中文翻译：

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异丙托溴铵一水合物的晶体结构，C20H30NO3Br(H2O)

异丙托溴铵一水合物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，并使用密度泛函技术进行优化。异丙托溴铵一水合物在空间群中结晶磷21/C（＃14）与一种= 8.21420(7) 埃，b= 10.54617(13) 埃，C= 24.0761(39) 埃，β= 99.9063(7)°,五= 2054.574(22) Å3， 和Z= 4. 水分子的两个氢原子都作为溴化物阳离子的供体，与图集形成一个环R2,4(8)。羟基也可作为 Br 的供体。存在几个 C-H⋯Br 氢键。水分子充当来自甲基的两个 C-H⋯O 氢键的受体。酮在甲基、亚甲基和亚甲基的 C-H⋯O 氢键中充当受体。羟基在来自苯基碳原子的 C-H⋯O 氢键中充当受体。粉末图案作为条目 00-066-1611 包含在 Powder Diffraction File™ 中。