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Information card for entry 4024331
Preview
| Coordinates | 4024331.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H28 N2 O8 S |
|---|---|
| Calculated formula | C22 H28 N2 O8 S |
| SMILES | S(=O)(=O)(OC[C@]1(O[C@@H](N2C(=O)NC(=O)C(=C2)C)C[C@]1(OCc1ccccc1)CC=C)CO)C |
| Title of publication | Synthesis of Bicyclic 2'-Deoxynucleosides with α-l-ribo- and β-d-xylo-Configurations and Restricted S- and N-Type Conformations |
| Authors of publication | Khalil I. Shaikh; Surender Kumar; Lene Lundhus; Andrew D. Bond; Pawan K. Sharma; Poul Nielsen |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2009 |
| Journal volume | 74 |
| Pages of publication | 1557 - 1566 |
| a | 11.2038 ± 0.0009 Å |
| b | 13.1226 ± 0.0009 Å |
| c | 16.2129 ± 0.0013 Å |
| α | 90° |
| β | 103.267 ± 0.003° |
| γ | 90° |
| Cell volume | 2320.1 ± 0.3 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0427 |
| Residual factor for significantly intense reflections | 0.0352 |
| Weighted residual factors for significantly intense reflections | 0.0821 |
| Weighted residual factors for all reflections included in the refinement | 0.0848 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4024331.cif |
| 178422 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/43. |
4024331.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4024331.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4024331.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4024331.cif |
| 948 | 2010-01-19 | cif/ Adding CIFs for the Acta-Cryst-B-2009_06/ Acta-Cryst-C-2009_12/ Acta-Cryst-E-2009_12/ J-Appl-Cryst-2009_06/ J-Org-Chem-2009/ deposition. |
4024331.cif |
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