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Information card for entry 4121665
Preview
| Coordinates | 4121665.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H20 O4 |
|---|---|
| Calculated formula | C14 H20 O4 |
| SMILES | CC[C@H]1[C@@H]([C@@H](COCc2ccccc2)O[C@H]1O)O |
| Title of publication | A General and Enantioselective Approach to Pentoses: A Rapid Synthesis of PSI-6130, the Nucleoside Core of Sofosbuvir. |
| Authors of publication | Peifer, Manuel; Berger, Raphaëlle; Shurtleff, Valerie W.; Conrad, Jay C.; Macmillan, David W. C. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Journal volume | 136 |
| Journal issue | 16 |
| Pages of publication | 5900 - 5903 |
| a | 21.972 ± 0.004 Å |
| b | 5.2014 ± 0.001 Å |
| c | 12.991 ± 0.002 Å |
| α | 90° |
| β | 117.393 ± 0.003° |
| γ | 90° |
| Cell volume | 1318.2 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0273 |
| Residual factor for significantly intense reflections | 0.0265 |
| Weighted residual factors for significantly intense reflections | 0.0681 |
| Weighted residual factors for all reflections included in the refinement | 0.0688 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| 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. |
4121665.cif |
| 179018 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/16. |
4121665.cif |
| 112728 | 2014-05-04 | cif/ Updating files of 4121665, 4121666, 4121667, 4121668 Original log message: Adding full bibliography for 4121665--4121668.cif. |
4121665.cif |
| 109216 | 2014-04-10 | cif/ Adding structures of 4121665 via cif-deposit CGI script. |
4121665.cif |
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Users of the data should acknowledge the original authors of the
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