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Information card for entry 1546003
Preview
| Coordinates | 1546003.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Mes |
|---|---|
| Formula | C30 H25 N S |
| Calculated formula | C30 H25 N S |
| SMILES | S(c1nc2ccccc2c(c1c1ccccc1)c1ccccc1)c1c(cc(cc1C)C)C |
| Title of publication | Synthesis of Quinoline Derivatives via Cu-Catalyzed Cascade Annulation of Heterocumulenes, Alkynes, and Diaryliodonium Salts |
| Authors of publication | Chi, Yue; Yan, Haihan; Zhang, Wen-Xiong; Xi, Zhenfeng |
| Journal of publication | Organic Letters |
| Year of publication | 2017 |
| a | 10.3505 ± 0.0009 Å |
| b | 8.6159 ± 0.0008 Å |
| c | 27.293 ± 0.003 Å |
| α | 90° |
| β | 99.307 ± 0.009° |
| γ | 90° |
| Cell volume | 2401.9 ± 0.4 Å3 |
| Cell temperature | 180 ± 0.1 K |
| Ambient diffraction temperature | 180 ± 0.1 K |
| Number of distinct elements | 4 |
| 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 | 0.1147 |
| Residual factor for significantly intense reflections | 0.0598 |
| Weighted residual factors for significantly intense reflections | 0.1285 |
| Weighted residual factors for all reflections included in the refinement | 0.1595 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 196597 (current) | 2017-05-10 | cif/ Adding structures of 1546002, 1546003 via cif-deposit CGI script. |
1546003.cif |
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