Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2312023
Preview
| Coordinates | 2312023.cif |
|---|---|
| Structure factors | 2312023.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4,6-Dimethyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-\ 2<i>H</i>-pyran-2-yl]sulfanyl}nicotinonitrile |
|---|---|
| Formula | C14 H18 N2 O5 S |
| Calculated formula | C14 H18 N2 O5 S |
| SMILES | S([C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)c1nc(cc(c1C#N)C)C |
| Title of publication | Crystal structure of 4,6-dimethyl-2-{[3,4,5-trihy-droxy-6-(hy-droxy-meth-yl)tetra-hydro-2<i>H</i>-pyran-2-yl]sulfan-yl}nicotino-nitrile. |
| Authors of publication | Masoud, Doaa M.; Hammad, Sherif F.; Elgemeie, Galal H.; Jones, Peter G. |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | Pt 11 |
| Pages of publication | 1751 - 1754 |
| a | 7.66978 ± 0.00018 Å |
| b | 8.7286 ± 0.00013 Å |
| c | 23.7524 ± 0.0004 Å |
| α | 90° |
| β | 98.7356 ± 0.0016° |
| γ | 90° |
| Cell volume | 1571.69 ± 0.05 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | I 1 2 1 |
| Hall space group symbol | I 2y |
| Residual factor for all reflections | 0.0256 |
| Residual factor for significantly intense reflections | 0.0241 |
| Weighted residual factors for significantly intense reflections | 0.0621 |
| Weighted residual factors for all reflections included in the refinement | 0.0631 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2312023.cif 2312023.hkl |
| 246252 | 2019-12-27 | cif/ hkl/ Adding structures of 2312023 via cif-deposit CGI script. |
2312023.cif 2312023.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.