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Information card for entry 4518047
Preview
| Coordinates | 4518047.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H19 Cl2 N3 O5 |
|---|---|
| Calculated formula | C13 H19 Cl2 N3 O5 |
| SMILES | N12C(=O)NC(=O)C[C@@H]1NC[C@H]1O[C@@H]2[C@H]2[C@@H]1OC(O2)(C)C.C(Cl)Cl |
| Title of publication | Intramolecular Michael Additions in Uridine Derivatives: Isolation of the Labile 5′O-C6 Cyclonucleoside |
| Authors of publication | Gissot, Arnaud; Massip, Stéphane; Barthélémy, Philippe |
| Journal of publication | ACS Omega |
| Year of publication | 2020 |
| Journal volume | 5 |
| Journal issue | 38 |
| Pages of publication | 24746 - 24753 |
| a | 7.0716 ± 0.0003 Å |
| b | 14.82 ± 0.0004 Å |
| c | 15.8935 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1665.66 ± 0.1 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 | 0.0609 |
| Residual factor for significantly intense reflections | 0.0585 |
| Weighted residual factors for significantly intense reflections | 0.1546 |
| Weighted residual factors for all reflections included in the refinement | 0.1567 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4518047.cif |
| 257074 | 2020-10-04 | cif/ Updating files of 4518045, 4518046, 4518047 Original log message: Adding full bibliography for 4518045--4518047.cif. |
4518047.cif |
| 256459 | 2020-09-17 | cif/ Adding structures of 4518047 via cif-deposit CGI script. |
4518047.cif |
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Users of the data should acknowledge the original authors of the
structural data.