We found a match
Your institution may have access to this item. Find your institution then sign in to continue.
- Title
Crystal structure of danofloxacin mesylate (C<sub>19</sub>H<sub>21</sub>FN<sub>3</sub>O<sub>3</sub>)(CH<sub>3</sub>O<sub>3</sub>S).
- Authors
Ens, Tawnee M.; Kaduk, James A.; Dosen, Anja; Blanton, Thomas N.
- Abstract
The crystal structure of danofloxacin mesylate has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Danofloxacin mesylate crystallizes in space group P1 (#1) with a = 6.77474(8), b = 12.4973(4), c = 12.82826(28) Å, α = 84.8709(29), β = 87.7501(10), γ = 74.9916(4)°, V = 1044.723(11) Å3, and Z = 2. The protonation of the danofloxacin cations was established by the analysis of potential intermolecular interactions and differs from that expected from isolated-cation calculations. The crystal structure consists of alternating layers of cations and anions parallel to the ac -plane. There is parallel stacking of the oxoquinoline rings along the a -axis. The expected N–H⋯O hydrogen bonds between the cations and anions are not present. Each cation makes an N–H⋯O hydrogen bond with the other cation, resulting in zig-zag chains along the a -axis. Both cations have strong intramolecular O–H⋯O hydrogen bonds. There are several C–H⋯O hydrogen bonds between the danofloxacin cations and mesylate anions. The powder pattern has been submitted to ICDD® for inclusion in the Powder Diffraction File™ (PDF®).
- Subjects
X-ray powder diffraction; CRYSTAL structure; DENSITY functional theory; PROTON transfer reactions; HYDROGEN bonding; INTRAMOLECULAR proton transfer reactions; INTERMOLECULAR interactions; SPACE groups
- Publication
Powder Diffraction, 2023, Vol 38, Issue 3, p194
- ISSN
0885-7156
- Publication type
Article
- DOI
10.1017/S0885715623000271