Crystal structure of brimonidine hydrogen tartrate, (C11H11BrN5)(HC4H4O6) (in EN)
The crystal structure of brimonidine hydrogen tartrate has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional techniques. Brimonidine hydrogen tartrate crystallizes in space groupP21(#4) witha= 7.56032(2),b= 7.35278(2),c= 30.10149(9) Å,β= 90.1992(2)°,V= 1673.312(10) Å3, andZ= 4 at 295 K. The crystal structure consists of alternating layers of cations and anions parallel to theab-plane. Each of the hydrogen tartrate anions is linked to itself by very strong charge-assisted O–H⋯O hydrogen bonds into chains along thea-axis. Each hydroxyl group of each tartrate acts as a donor in an O–H⋯O or O–H⋯N hydrogen bond. One of these is intramolecular, but the other three are intermolecular. These hydrogen bonds link the hydrogen tartrate anions into layers parallel to theab-plane and also link the anion–cation layers. The protonated N atoms act as donors in N–H⋯O or N–H⋯N hydrogen bonds to the carboxyl groups of the tartrates and to a ring nitrogen atom. These link the cations and anions, as well as providing cation–cation links. The amino N atoms of the cations form N–H⋯O hydrogen bonds to hydroxyl groups of the anions. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®)
- Research Organization:
- Argonne National Laboratory (ANL), Argonne, IL (United States). Advanced Photon Source (APS)
- Sponsoring Organization:
- USDOE
- Grant/Contract Number:
- AC02-06CH11357
- OSTI ID:
- 2581382
- Journal Information:
- Powder Diffraction, Journal Name: Powder Diffraction Journal Issue: 3 Vol. 39; ISSN 0885-7156
- Publisher:
- Cambridge University PressCopyright Statement
- Country of Publication:
- United States
- Language:
- EN
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