Crystal structure of ipratropium bromide monohydrate, C20H30NO3Br(H2O)

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 P2(1)/c (#14) with a = 8.21420(7) angstrom, b = 10.54617(13) angstrom, c = 24.0761(39) angstrom, beta = 99.9063(7) degrees, V = 2054.574(22) angstrom(3), 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 center dot center dot center dot Br hydrogen bonds are present. The water molecule acts as an acceptor in two C-H center dot center dot center dot O hydrogen bonds from methyl groups. The ketone acts as an acceptor in C-H center dot center dot center dot O hydrogen bonds from methyl groups, a methylene group, and a methyne group. The hydroxyl group acts as an acceptor in a C-H center dot center dot center dot O hydrogen bond from a phenyl carbon atom. The powder pattern is included in the Powder Diffraction File (TM) as entry 00-066-1611. (C) 2020 International Centre for Diffraction Data.