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Information card for entry 7112795
Preview
| Coordinates | 7112795.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25.25 H28.5 N5 O5.5 |
|---|---|
| Calculated formula | C25.25 H28.5 N5 O5.5 |
| SMILES | c1nc(c2c(n1)n(c(c1ccc(cc1)c1ccc(cc1)C(=O)C)n2)[C@H]1C[C@@H]([C@@H](CO)O1)O)N.CO.O.OC |
| Title of publication | A sequential direct arylation/Suzuki-Miyaura cross-coupling transformation of unprotected 2'-deoxyadenosine affords a novel class of fluorescent analogues. |
| Authors of publication | Storr, Thomas E.; Strohmeier, Johanna A.; Baumann, Christoph G.; Fairlamb, Ian J. S. |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2010 |
| Journal volume | 46 |
| Journal issue | 35 |
| Pages of publication | 6470 - 6472 |
| a | 12.5839 ± 0.0014 Å |
| b | 29.99 ± 0.003 Å |
| c | 13.3097 ± 0.0015 Å |
| α | 90° |
| β | 98.783 ± 0.002° |
| γ | 90° |
| Cell volume | 4964.1 ± 0.9 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 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 | 0.0783 |
| Residual factor for significantly intense reflections | 0.0657 |
| Weighted residual factors for significantly intense reflections | 0.1709 |
| Weighted residual factors for all reflections included in the refinement | 0.18 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7112795.cif |
| 180241 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/27. |
7112795.cif |
| 125477 | 2014-10-16 | cif/7 Fixing some Z values and formulae. |
7112795.cif |
| 112092 | 2014-04-29 | cif/ Adding structures of 7112795 via cif-deposit CGI script. |
7112795.cif |
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Users of the data should acknowledge the original authors of the
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