Crystal structure of canagliflozin hemihydrate
| Autor: | Kai-Hang Liu, Jian-Ming Gu, Xiu-Rong Hu, Gu-Ping Tang |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2016 |
| Předmět: | |
| Zdroj: | Acta Crystallographica Section E: Crystallographic Communications, Vol 72, Iss 5, Pp 734-736 (2016) |
| Druh dokumentu: | article |
| ISSN: | 2056-9890 20569890 |
| DOI: | 10.1107/S2056989016006769 |
| Popis: | There are two canagliflozin molecules (A and B) and one water molecule in the asymmetric unit of the title compound, C24H25FO5S·0.5H2O [systematic name: (2S,3R,4R,5S,6R)-2-(3-{[5-(4-fluorophenyl)thiophen-2-yl]methyl}-4-methylphenyl)-6-(hydroxymethyl)-3,4,5,6-tetrahydro-2H-pyran-3,4,5-triol hemihydrate]. The dihedral angles between the methylbenzene and thiophene rings are 115.7 (4) and 111.7 (4)°, while the dihedral angles between the fluorobenzene and thiophene rings are 24.2 (6) and 20.5 (9)° in molecules A and B, respectively. The hydropyran ring exhibits a chair conformation in both canagliflozin molecules. In the crystal, the canagliflozin molecules and lattice water molecules are connected via O—H...O hydrogen bonds into a three-dimensional supramolecular architecture. |
| Databáze: | Directory of Open Access Journals |
| Externí odkaz: |
|