Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7242224
Preview
| Coordinates | 7242224.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C7 H12 O6 |
|---|---|
| Calculated formula | C7 H12 O6 |
| SMILES | O=C(OCC)C(O)(O)C(=O)OCC |
| Title of publication | A modular, low footprint and scalable flow platform for the expedient α-aminohydroxylation of enolizable ketones |
| Authors of publication | Kassin, Victor-Emmanuel H.; Morodo, Romain; Toupy, Thomas; Jacquemin, Isaline; Van Hecke, Kristof; Robiette, Raphaël; Monbaliu, Jean-Christophe M. |
| Journal of publication | Green Chemistry |
| Year of publication | 2021 |
| Journal volume | 23 |
| Journal issue | 6 |
| Pages of publication | 2336 - 2351 |
| a | 7.6334 ± 0.0002 Å |
| b | 8.7609 ± 0.0003 Å |
| c | 14.2366 ± 0.0003 Å |
| α | 81.705 ± 0.002° |
| β | 88.677 ± 0.002° |
| γ | 73.562 ± 0.003° |
| Cell volume | 903.45 ± 0.05 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.047 |
| Residual factor for significantly intense reflections | 0.0419 |
| Weighted residual factors for significantly intense reflections | 0.113 |
| Weighted residual factors for all reflections included in the refinement | 0.1176 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7242224.cif |
| 263797 | 2021-04-05 | cif/ Updating files of 7242218, 7242219, 7242220, 7242221, 7242222, 7242223, 7242224 Original log message: Adding full bibliography for 7242218--7242224.cif. |
7242224.cif |
| 261367 | 2021-02-02 | cif/ Adding structures of 7242218, 7242219, 7242220, 7242221, 7242222, 7242223, 7242224 via cif-deposit CGI script. |
7242224.cif |
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.