Crystal structure of ceftriaxone sodium hemiheptahydrate, C_(18)H_(16)N_8O_7S_3Na_2(H_2O)3.5

摘要

The crystal structure of ceftriaxone sodium hemiheptahydrate has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional techniques. Ceftriaxone sodium hemiheptahydrate crystallizes in the space group C2 (#5) with a = 30.56 492(16), b = 4.75 264(2), c = 18.54 978(16) angstrom, beta = 90.3545(6), V = 2694.562(21) angstrom(3), and Z = 4. Both Na exhibit trigonal bipyramidal coordination. Prominent in the structure are alternating Na/O and organic layers perpendicular to the c-axis. There are many O-HO hydrogen bonds involving the water molecules and the ionized portions of the anion. There are a surprising number of C-HS hydrogen bonds, as well as C-HN and C-HO hydrogen bonds. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File (TM). (C) 2020 International Centre for Diffraction Data.