Crystal structure of bisoprolol fumarate Form I, (C_(18)H_(32)NO_4) (C_4H_204)_(0.5)

摘要

The crystal structure of bisoprolol fumarate Form I has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional techniques. Bisoprolol fumarate Form I crystallizes in space group P-1 (#2) with a = 8.165 70(5) angstrom, b = 8.516 39(12) angstrom, c = 16.751 79(18) angstrom, alpha = 89.142(1)degrees, beta = 78.155(1)degrees, gamma = 81.763(1)degrees, V = 1128.265(10) angstrom(3), and Z = 2. The neutral side chain of the bisoprolol cation is probably disordered. The cation and anion are linked by N-H center dot center dot center dot O and O-H center dot center dot center dot O hydrogen bonds. The cations are also linked by N-H center dot center dot center dot O hydrogen bonds. The result is alternating layers of hydrophilic and hydrophobic layers parallel to the ab-plane. The density of the structure is relatively low at 1.130 g cm(-3), but there are no obvious voids in the structure. The powder pattern is included in the Powder Diffraction File (TM) as entry 00-066-1625. (C) 2019 International Centre for Diffraction Data.