Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7120864
Preview
| Coordinates | 7120864.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H24 Br N O6 S |
|---|---|
| Calculated formula | C21 H24 Br N O6 S |
| SMILES | Brc1ccc([C@@H](C(C(=O)OCC)C(=O)OCC)NS(=O)(=O)c2ccc(C)cc2)cc1 |
| Title of publication | A Novel Homobimetallic Nickel Complex for Asymmetric Direct Mannich Reaction of Imines: A Practical Method on a Multi-Gram Scale |
| Authors of publication | Zhou, Hui; Zhang, Shixiong; Deng, Ping; Zhou, Jing; Liu, Mouxiong; Liang, Guojuan; Xiong, Yan |
| Journal of publication | Chemical Communications |
| Year of publication | 2017 |
| a | 9.7594 ± 0.0011 Å |
| b | 12.6345 ± 0.0014 Å |
| c | 17.835 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2199.1 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0596 |
| Residual factor for significantly intense reflections | 0.0446 |
| Weighted residual factors for significantly intense reflections | 0.1001 |
| Weighted residual factors for all reflections included in the refinement | 0.1059 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 203020 (current) | 2017-11-10 | cif/ Adding structures of 7120864 via cif-deposit CGI script. |
7120864.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.