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Information card for entry 1547112
Preview
| Coordinates | 1547112.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]2c3c(N(Cc4ccccc4)C=C2C(=O)OCC)cccc3)(c2ccccc2)C(=O)OC)cc1.Brc1ccc(N[C@@]([C@H]2c3c(N(Cc4ccccc4)C=C2C(=O)OCC)cccc3)(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 | 12.1984 ± 0.0004 Å |
| b | 10.6577 ± 0.0004 Å |
| c | 23.0168 ± 0.0008 Å |
| α | 90° |
| β | 102.007 ± 0.001° |
| γ | 90° |
| Cell volume | 2926.88 ± 0.18 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/c 1 |
| Hall space group symbol | -P 2yc |
| Residual factor for all reflections | 0.0611 |
| Residual factor for significantly intense reflections | 0.0427 |
| Weighted residual factors for significantly intense reflections | 0.104 |
| Weighted residual factors for all reflections included in the refinement | 0.1147 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| 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. |
1547112.cif |
| 200630 | 2017-09-12 | cif/ Adding structures of 1547112 via cif-deposit CGI script. |
1547112.cif |
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Users of the data should acknowledge the original authors of the
structural data.