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Information card for entry 4033242
Preview
| Coordinates | 4033242.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H23 Cl F N O7 Si |
|---|---|
| Calculated formula | C18 H23 Cl F N O7 Si |
| SMILES | Cl[C@]1(F)C(=O)O[C@H](COC(=O)c2ccc(N(=O)=O)cc2)[C@H]1O[Si](C(C)(C)C)(C)C |
| Title of publication | Synthesis of (2S)-2-Chloro-2-fluororibolactone via Stereoselective Electrophilic Fluorination. |
| Authors of publication | De Schutter, Coralie; Sari, Ozkan; Coats, Steven J.; Amblard, Franck; Schinazi, Raymond F. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2017 |
| Journal volume | 82 |
| Journal issue | 24 |
| Pages of publication | 13171 - 13178 |
| a | 6.5977 ± 0.0007 Å |
| b | 6.954 ± 0.0007 Å |
| c | 13.0578 ± 0.0013 Å |
| α | 82.254 ± 0.008° |
| β | 84.013 ± 0.008° |
| γ | 63.46 ± 0.01° |
| Cell volume | 530.42 ± 0.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0474 |
| Residual factor for significantly intense reflections | 0.0429 |
| Weighted residual factors for significantly intense reflections | 0.1 |
| Weighted residual factors for all reflections included in the refinement | 0.1022 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4033242.cif |
| 204799 | 2018-01-06 | cif/ Updating files of 4033242, 4033243 Original log message: Adding full bibliography for 4033242--4033243.cif. |
4033242.cif |
| 203948 | 2017-12-05 | cif/ Adding structures of 4033242 via cif-deposit CGI script. |
4033242.cif |
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Users of the data should acknowledge the original authors of the
structural data.