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Information card for entry 1506289
Preview
| Coordinates | 1506289.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 8,8'-bis(9-benzyl-6-phenylpurine) |
|---|---|
| Formula | C36 H26 N8 |
| Calculated formula | C36 H26 N8 |
| SMILES | n1cnc2n(c(nc2c1c1ccccc1)c1nc2c(ncnc2c2ccccc2)n1Cc1ccccc1)Cc1ccccc1 |
| Title of publication | Direct C-H arylation of purines: development of methodology and its use in regioselective synthesis of 2,6,8-trisubstituted purines. |
| Authors of publication | Cerna, Igor; Pohl, Radek; Klepetarová, Blanka; Hocek, Michal |
| Journal of publication | Organic letters |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 23 |
| Pages of publication | 5389 - 5392 |
| a | 5.646 ± 0.001 Å |
| b | 8.78 ± 0.002 Å |
| c | 14.507 ± 0.002 Å |
| α | 104.262 ± 0.018° |
| β | 91.69 ± 0.02° |
| γ | 96.25 ± 0.02° |
| Cell volume | 691.6 ± 0.2 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0435 |
| Residual factor for significantly intense reflections | 0.0414 |
| Weighted residual factors for all reflections | 0.0475 |
| Weighted residual factors for significantly intense reflections | 0.0469 |
| Weighted residual factors for all reflections included in the refinement | 0.0469 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1154 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1506289.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506289.cif |
| 48157 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1506289 via cif-deposit CGI script. |
1506289.cif |
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Users of the data should acknowledge the original authors of the
structural data.