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Information card for entry 7120522
Preview
| Coordinates | 7120522.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H20 N8 O5 |
|---|---|
| Calculated formula | C17 H20 N8 O5 |
| SMILES | [C@@]12([C@H]([C@@H]3[C@]1(C(=O)NC(=O)N3)Cn1cncc1)NC(=O)NC2=O)Cn1cncc1.CO |
| Title of publication | Template-assisted photodimerization of N-unprotected uracil derivatives - Selective formation of the cis-syn photodimer |
| Authors of publication | Weckenmann, Nicole Margrita; Maichle-Moessmer , Caecilia; Nachtsheim, Boris Johannes |
| Journal of publication | Chem. Commun. |
| Year of publication | 2017 |
| a | 14.3939 ± 0.0017 Å |
| b | 9.0882 ± 0.0011 Å |
| c | 14.4576 ± 0.0017 Å |
| α | 90° |
| β | 107.205 ± 0.004° |
| γ | 90° |
| Cell volume | 1806.6 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0766 |
| Residual factor for significantly intense reflections | 0.0488 |
| Weighted residual factors for significantly intense reflections | 0.1046 |
| Weighted residual factors for all reflections included in the refinement | 0.1141 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 199625 (current) | 2017-08-08 | cif/ Adding structures of 7120522, 7120523 via cif-deposit CGI script. |
7120522.cif |
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Users of the data should acknowledge the original authors of the
structural data.