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Information card for entry 4129278
Preview
| Coordinates | 4129278.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H17 F2 O5 P |
|---|---|
| Calculated formula | C12 H17 F2 O5 P |
| SMILES | P(=O)(OCC)(OCC)C(F)(F)[C@@H](O)/C=C/c1cocc1 |
| Title of publication | Combining a Clostridial enzyme exhibiting unusual active site plasticity with a remarkably facile sigmatropic rearrangement: rapid, stereocontrolled entry into densely functionalized fluorinated phosphonates for chemical biology. |
| Authors of publication | Panigrahi, Kaushik; Applegate, Gregory A.; Malik, Guillaume; Berkowitz, David B. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 10 |
| Pages of publication | 3600 - 3609 |
| a | 5.4421 ± 0.0007 Å |
| b | 9.7834 ± 0.0013 Å |
| c | 26.672 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1420.1 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0261 |
| Residual factor for significantly intense reflections | 0.0254 |
| Weighted residual factors for significantly intense reflections | 0.0682 |
| Weighted residual factors for all reflections included in the refinement | 0.0688 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.991 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4129278.cif |
| 288505 | 2023-12-22 | Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9880. This change affected only the misspelt variants of the '_iucr_refine_instructions_details' data name. |
4129278.cif |
| 240033 | 2019-11-25 | cif/ Adding structures of 4129278 via cif-deposit CGI script. |
4129278.cif |
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Users of the data should acknowledge the original authors of the
structural data.