Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4024561
Preview
| Coordinates | 4024561.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H20 O4 |
|---|---|
| Calculated formula | C14 H20 O4 |
| SMILES | O1C(=O)[C@@](O)([C@@H](O)C1)C12CC3CC(C1)CC(C2)C3.O1C(=O)[C@](O)([C@H](O)C1)C12CC3CC(C1)CC(C2)C3 |
| Title of publication | A Concise Route to Branched Erythrono-γ-lactones. Synthesis of the Leaf-Closing Substance Potassium (\±)-(2R,3R)-2,3,4-Trihydroxy-2-methylbutanoate |
| Authors of publication | Daniel Sejer Pedersen; Tony V. Robinson; Dennis K. Taylor; Edward R. T. Tiekink |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2009 |
| Journal volume | 74 |
| Pages of publication | 4400 - 4403 |
| a | 6.374 ± 0.003 Å |
| b | 6.41 ± 0.003 Å |
| c | 16.59 ± 0.004 Å |
| α | 91.781 ± 0.004° |
| β | 96.664 ± 0.005° |
| γ | 118.379 ± 0.011° |
| Cell volume | 589.4 ± 0.4 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 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 | 0.035 |
| Residual factor for significantly intense reflections | 0.034 |
| Weighted residual factors for significantly intense reflections | 0.083 |
| Weighted residual factors for all reflections included in the refinement | 0.084 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.09 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178424 (current) | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/45. |
4024561.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4024561.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4024561.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4024561.cif |
| 948 | 2010-01-19 | cif/ Adding CIFs for the Acta-Cryst-B-2009_06/ Acta-Cryst-C-2009_12/ Acta-Cryst-E-2009_12/ J-Appl-Cryst-2009_06/ J-Org-Chem-2009/ deposition. |
4024561.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.