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Information card for entry 4024559
Preview
| Coordinates | 4024559.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H26 O4 |
|---|---|
| Calculated formula | C17 H26 O4 |
| SMILES | O1[C@H](O)[C@H]2OC(O[C@]2(C1)C12CC3CC(C2)CC(C1)C3)(C)C.O1[C@@H](O)[C@@H]2OC(O[C@@]2(C1)C12CC3CC(C2)CC(C1)C3)(C)C |
| 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 | 10.1757 ± 0.0014 Å |
| b | 12.1846 ± 0.0015 Å |
| c | 12.5108 ± 0.0017 Å |
| α | 90.253 ± 0.007° |
| β | 106.973 ± 0.007° |
| γ | 99.206 ± 0.007° |
| Cell volume | 1462.4 ± 0.3 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 | 0.107 |
| Residual factor for significantly intense reflections | 0.093 |
| Weighted residual factors for significantly intense reflections | 0.228 |
| Weighted residual factors for all reflections included in the refinement | 0.239 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.19 |
| 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. |
4024559.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4024559.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4024559.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. |
4024559.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. |
4024559.cif |
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