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Information card for entry 4024785
Preview
| Coordinates | 4024785.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C16 H16 N6 O5 |
|---|---|
| Calculated formula | C16 H16 N6 O5 |
| SMILES | c1nc(c2c(n1)n(cn2)[C@H]1C[C@@H]([C@@H](CO)O1)O)Nc1ccc(cc1)N(=O)=O |
| Title of publication | Pd(0)/Cu(I)-Mediated Direct Arylation of 2'-Deoxyadenosines: Mechanistic Role of Cu(I) and Reactivity Comparisons with Related Purine Nucleosides |
| Authors of publication | Thomas E. Storr; Christoph G. Baumann; Robert J. Thatcher; Sara De Ornellas; Adrian C. Whitwood; Ian J. S. Fairlamb |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2009 |
| Journal volume | 74 |
| Pages of publication | 5810 - 5821 |
| a | 11.53458 ± 0.00017 Å |
| b | 4.57235 ± 0.00006 Å |
| c | 15.5302 ± 0.0002 Å |
| α | 90° |
| β | 103.458 ± 0.0015° |
| γ | 90° |
| Cell volume | 796.57 ± 0.02 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0363 |
| Residual factor for significantly intense reflections | 0.0347 |
| Weighted residual factors for significantly intense reflections | 0.0935 |
| Weighted residual factors for all reflections included in the refinement | 0.0948 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4024785.cif |
| 178426 | 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 4/02/47. |
4024785.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4024785.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4024785.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. |
4024785.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. |
4024785.cif |
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