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Information card for entry 4030611
Preview
| Coordinates | 4030611.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C11 H13 F N2 O5 |
|---|---|
| Calculated formula | C11 H13 F N2 O5 |
| SMILES | N1C(=O)N(C=CC1=O)[C@@H]1O[C@@H]([C@]2([C@]1(F)C2)CO)CO.N1C(=O)N(C=CC1=O)[C@H]1O[C@H]([C@@]2([C@@]1(F)C2)CO)CO |
| Title of publication | Synthesis of 2,3-Dideoxy-2-fluoro-2,3-endo-methylene- and 2,3-Dideoxy-2-fluoro-3-C-hydroxymethyl-2,3-endo-methylene-pentofuranoses and Their Use in the Preparation of Conformationally Locked Bicyclic Nucleosides. |
| Authors of publication | Clarkson, Rob; Komsta, Zofia; Mayes, Benjamin A.; Moussa, Adel; Shelbourne, Montserrat; Stewart, Alistair; Tyrrell, Andrew J.; Wallis, Laura L.; Weymouth-Wilson, Alexander C |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 4 |
| Pages of publication | 2198 - 2215 |
| a | 7.235 ± 0.0006 Å |
| b | 7.7188 ± 0.0006 Å |
| c | 10.6228 ± 0.0009 Å |
| α | 92.941 ± 0.007° |
| β | 94.611 ± 0.007° |
| γ | 102.675 ± 0.007° |
| Cell volume | 575.45 ± 0.08 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0529 |
| Residual factor for significantly intense reflections | 0.0432 |
| Weighted residual factors for all reflections | 0.1141 |
| Weighted residual factors for significantly intense reflections | 0.106 |
| Weighted residual factors for all reflections included in the refinement | 0.1141 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0099 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4030611.cif |
| 132913 | 2015-03-04 | cif/ Updating files of 4030611 Original log message: Adding full bibliography for 4030611.cif. |
4030611.cif |
| 131165 | 2015-02-05 | cif/ Adding structures of 4030611 via cif-deposit CGI script. |
4030611.cif |
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