Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1529424
Preview
| Coordinates | 1529424.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C28 H18 Cl2 N2 O5 |
|---|---|
| Calculated formula | C28 H18 Cl2 N2 O5 |
| SMILES | ClCCl.O=c1n2c(c(c3c1ccc(N(=O)=O)c3)c1ccccc1)c1ccccc1C12C(=O)C=CC(=O)C1 |
| Title of publication | Ir(III)-Catalyzed Oxidative Coupling of NH Isoquinolones with Benzoquinone. |
| Authors of publication | Zhou, Tao; Li, Liubo; Li, Bin; Song, Haibin; Wang, Baiquan |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 17 |
| Pages of publication | 4204 - 4207 |
| a | 10.069 ± 0.002 Å |
| b | 10.87 ± 0.002 Å |
| c | 12.021 ± 0.002 Å |
| α | 71.67 ± 0.03° |
| β | 82.11 ± 0.03° |
| γ | 82.87 ± 0.03° |
| Cell volume | 1232.5 ± 0.5 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1183 |
| Residual factor for significantly intense reflections | 0.0617 |
| Weighted residual factors for significantly intense reflections | 0.1778 |
| Weighted residual factors for all reflections included in the refinement | 0.2113 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 154794 (current) | 2015-09-06 | cif/ Updating files of 1529423, 1529424 Original log message: Adding full bibliography for 1529423--1529424.cif. |
1529424.cif |
| 153561 | 2015-08-21 | cif/ Adding structures of 1529423, 1529424 via cif-deposit CGI script. |
1529424.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.