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Information card for entry 1543181
Preview
| Coordinates | 1543181.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H11 Br N2 O3 |
|---|---|
| Calculated formula | C16 H11 Br N2 O3 |
| SMILES | C(=O)(c1ccc(cc1)N(=O)=O)N1CC=Cc2cc(Br)ccc12 |
| Title of publication | Iridium-catalyzed selective 1,2-hydrosilylation of N-heterocycles |
| Authors of publication | Jeong, Jinseong; Park, Sehoon; Chang, Sukbok |
| Journal of publication | Chem. Sci. |
| Year of publication | 2016 |
| Journal volume | 7 |
| Journal issue | 8 |
| Pages of publication | 5362 |
| a | 7.593 ± 0.003 Å |
| b | 11.744 ± 0.004 Å |
| c | 16.592 ± 0.005 Å |
| α | 90° |
| β | 99.277 ± 0.007° |
| γ | 90° |
| Cell volume | 1460.2 ± 0.9 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0885 |
| Residual factor for significantly intense reflections | 0.0416 |
| Weighted residual factors for significantly intense reflections | 0.0813 |
| Weighted residual factors for all reflections included in the refinement | 0.1074 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1543181.cif |
| 185149 | 2016-08-07 | cif/ Updating files of 1543181 Original log message: Adding full bibliography for 1543181.cif. |
1543181.cif |
| 182321 | 2016-04-28 | cif/ Adding structures of 1543181 via cif-deposit CGI script. |
1543181.cif |
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Users of the data should acknowledge the original authors of the
structural data.