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Information card for entry 4024226
Preview
| Coordinates | 4024226.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H20 Cl O7 P |
|---|---|
| Calculated formula | C20 H20 Cl O7 P |
| SMILES | [P@@]1(=O)(Oc2ccccc2)O[C@@H]([C@H]2O[C@@H]3OC(O[C@@H]3[C@H]2O1)(C)C)c1ccc(Cl)cc1 |
| Title of publication | Six-Membered Ring Phosphates and Phosphonates As Model Compounds for Cyclic Phosphate Prodrugs: Is the Anomeric Effect Involved in the Selective and Spontaneous Cleavage of Cyclic Phosphate Prodrugs? |
| Authors of publication | Silvano Cruz-Gregorio; Vicente Rodríguez-Palacios; Herbert Höfl; Leticia Quintero; Fernando Sartillo-Piscil |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2009 |
| Journal volume | 74 |
| Pages of publication | 197 - 205 |
| a | 12.5781 ± 0.0017 Å |
| b | 5.6986 ± 0.0008 Å |
| c | 14.879 ± 0.002 Å |
| α | 90° |
| β | 109.526 ± 0.002° |
| γ | 90° |
| Cell volume | 1005.2 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0477 |
| Residual factor for significantly intense reflections | 0.0413 |
| Weighted residual factors for significantly intense reflections | 0.0946 |
| Weighted residual factors for all reflections included in the refinement | 0.0978 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178421 (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 4/02/42. |
4024226.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4024226.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4024226.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. |
4024226.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. |
4024226.cif |
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