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Information card for entry 1547111
Preview
| Coordinates | 1547111.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C34 H31 Br N2 O4 |
|---|---|
| Calculated formula | C34 H31 Br N2 O4 |
| SMILES | Brc1ccc(N[C@]([C@@H]2C(=CN(Cc3ccccc3)c3c2cccc3)C(=O)OCC)(c2ccccc2)C(=O)OC)cc1.Brc1ccc(N[C@@]([C@H]2C(=CN(Cc3ccccc3)c3c2cccc3)C(=O)OCC)(c2ccccc2)C(=O)OC)cc1 |
| 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 | 9.9071 ± 0.0004 Å |
| b | 12.2529 ± 0.0005 Å |
| c | 13.6988 ± 0.0006 Å |
| α | 98.655 ± 0.001° |
| β | 110.948 ± 0.001° |
| γ | 98.93 ± 0.001° |
| Cell volume | 1495.45 ± 0.11 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0543 |
| Residual factor for significantly intense reflections | 0.0367 |
| Weighted residual factors for significantly intense reflections | 0.0799 |
| Weighted residual factors for all reflections included in the refinement | 0.0907 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| 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. |
1547111.cif |
| 200629 | 2017-09-12 | cif/ Adding structures of 1547111 via cif-deposit CGI script. |
1547111.cif |
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Users of the data should acknowledge the original authors of the
structural data.