Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1546522
Preview
| Coordinates | 1546522.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C31 H26 Br2 N2 O2 |
|---|---|
| Calculated formula | C31 H26 Br2 N2 O2 |
| SMILES | Brc1cccc2N([C@H]3N(c4ccc(Br)cc4)[C@](c4ccccc4)(C(=O)OC)[C@@H](c12)C3)Cc1ccccc1.Brc1cccc2N([C@@H]3N(c4ccc(Br)cc4)[C@@](c4ccccc4)(C(=O)OC)[C@H](c12)C3)Cc1ccccc1 |
| Title of publication | Regio- and Diastereoselective Three-Component Reactions via Trapping of Ammonium Ylides with N-Alkylquinolinium Salts: Synthesis of Multisubstituted Tetra- and Dihydroquinoline Derivatives. |
| Authors of publication | Kang, Zhenghui; Zhang, Dan; Hu, Wenhao |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 14 |
| Pages of publication | 3783 - 3786 |
| a | 9.7785 ± 0.0007 Å |
| b | 24.6674 ± 0.0017 Å |
| c | 11.7616 ± 0.0008 Å |
| α | 90° |
| β | 112.19 ± 0.002° |
| γ | 90° |
| Cell volume | 2626.9 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0607 |
| Residual factor for significantly intense reflections | 0.0374 |
| Weighted residual factors for significantly intense reflections | 0.0723 |
| Weighted residual factors for all reflections included in the refinement | 0.08 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| 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. |
1546522.cif |
| 200758 | 2017-09-12 | cif/ Updating files of 1546522 Original log message: Adding full bibliography for 1546522.cif. |
1546522.cif |
| 198652 | 2017-07-12 | cif/ Adding structures of 1546522 via cif-deposit CGI script. |
1546522.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.