Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2241659
Preview
| Coordinates | 2241659.cif |
|---|---|
| Structure factors | 2241659.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | canagliflozin |
|---|---|
| Chemical name | (2<i>S</i>,3<i>R</i>,4<i>R</i>,5<i>S</i>,6<i>R</i>)-2-(3-{[5-(4-Fluorophenyl)thiophen-2-yl]methyl}-4-methylphenyl)-6-(hydroxymethyl)-3,4,5,6-tetrahydro-2<i>H</i>-pyran-3,4,5-triol hemihydrate |
| Formula | C24 H26 F O5.5 S |
| Calculated formula | C24 H26 F O5.5 S |
| SMILES | c1(ccc(cc1)F)c1ccc(Cc2cc(ccc2C)[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)s1.O |
| Title of publication | Crystal structure of canagliflozin hemihydrate |
| Authors of publication | Liu, Kai-Hang; Gu, Jian-Ming; Hu, Xiu-Rong; Tang, Gu-Ping |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 5 |
| Pages of publication | 734 - 736 |
| a | 8.4259 ± 0.0004 Å |
| b | 11.4264 ± 0.0007 Å |
| c | 45.706 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4400.5 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.1699 |
| Residual factor for significantly intense reflections | 0.08 |
| Weighted residual factors for significantly intense reflections | 0.1166 |
| Weighted residual factors for all reflections included in the refinement | 0.1465 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.999 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241659.cif 2241659.hkl |
| 188723 | 2016-11-28 | cif/2 Fixing some Z values and formulae |
2241659.cif 2241659.hkl |
| 182299 | 2016-04-28 | cif/ hkl/ Adding structures of 2241659 via cif-deposit CGI script. |
2241659.cif 2241659.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.