Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7224062
Preview
| Coordinates | 7224062.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H11 Br2 N O2 |
|---|---|
| Calculated formula | C17 H11 Br2 N O2 |
| SMILES | N1(c2ccc(Br)cc2/C(=C(Br)/C=O)C1=O)Cc1ccccc1 |
| Title of publication | Formal [3+3] Annulation of Isatin-derived 2-Bromoenals with 1, 3-Dicarbonyl Compounds Enabled by Lewis Acid/N-Heterocyclic Carbene Cooperative Catalysis |
| Authors of publication | Du, Ding; Lu, Tao; Xu, Junyu; Zhang, Weiguo; Liu, Yishan; Liu, Ming; Zhu, Suzhen; Hua, Xi; Chen, Siyi |
| Journal of publication | RSC Adv. |
| Year of publication | 2016 |
| a | 8.758 ± 0.0018 Å |
| b | 9.019 ± 0.0018 Å |
| c | 10.089 ± 0.002 Å |
| α | 93.78 ± 0.03° |
| β | 98.83 ± 0.03° |
| γ | 107.13 ± 0.03° |
| Cell volume | 747.3 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1576 |
| Residual factor for significantly intense reflections | 0.0772 |
| Weighted residual factors for significantly intense reflections | 0.1465 |
| Weighted residual factors for all reflections included in the refinement | 0.1726 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 175315 (current) | 2016-01-30 | cif/ Adding structures of 7224062 via cif-deposit CGI script. |
7224062.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.