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Information card for entry 1545090
Preview
| Coordinates | 1545090.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | isopropyl ((R)-(((2R,3R,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-4-fluoro-2-(hydroxymethyl)-4-methyltetrahydrofuran-3-yl)oxy)(phenoxy)phosphoryl)-D-alaninate |
|---|---|
| Formula | C22 H29 F N3 O9 P |
| Calculated formula | C22 H29 F N3 O9 P |
| SMILES | N1(C(=O)NC(=O)C=C1)[C@@H]1O[C@@H]([C@H]([C@]1(F)C)O[P@@](=O)(Oc1ccccc1)N[C@H](C)C(=O)OC(C)C)CO |
| Title of publication | The protecting-group free selective 3′-functionalization of nucleosides |
| Authors of publication | McCabe Dunn, Jamie M.; Reibarkh, Mikhail; Sherer, Edward C.; Orr, Robert K.; Ruck, Rebecca T.; Simmons, Bryon; Bellomo, Ana |
| Journal of publication | Chem. Sci. |
| Year of publication | 2017 |
| Journal volume | 8 |
| Journal issue | 4 |
| Pages of publication | 2804 |
| a | 11.355 ± 0.003 Å |
| b | 13.612 ± 0.003 Å |
| c | 16.835 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2602.1 ± 1.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0575 |
| Residual factor for significantly intense reflections | 0.0435 |
| Weighted residual factors for significantly intense reflections | 0.1022 |
| Weighted residual factors for all reflections included in the refinement | 0.1095 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.008 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211332 (current) | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
1545090.cif |
| 194994 | 2017-04-05 | cif/ Updating files of 1545090, 1545091 Original log message: Adding full bibliography for 1545090--1545091.cif. |
1545090.cif |
| 190761 | 2017-01-20 | cif/ Adding structures of 1545090, 1545091 via cif-deposit CGI script. |
1545090.cif |
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