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Information card for entry 1559980
Preview
| Coordinates | 1559980.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H15 N O3 |
|---|---|
| Calculated formula | C18 H15 N O3 |
| SMILES | c1(cccc2c1c(c[nH]2)C(=O)C)c1ccc(C(=O)OC)cc1 |
| Title of publication | C4-arylation and domino C4-arylation/3,2-carbonyl migration of indoles by tuning Pd catalytic modes: Pd(i)–Pd(ii) catalysis vs. Pd(ii) catalysis |
| Authors of publication | Cheng, Yaohang; Yu, Shijie; He, Yuhang; An, Guanghui; Li, Guangming; Yang, Zhenyu |
| Journal of publication | Chemical Science |
| Year of publication | 2021 |
| Journal volume | 12 |
| Journal issue | 9 |
| Pages of publication | 3216 - 3225 |
| a | 5.974 ± 0.005 Å |
| b | 16.697 ± 0.005 Å |
| c | 14.741 ± 0.005 Å |
| α | 90 ± 0.005° |
| β | 91.617 ± 0.005° |
| γ | 90 ± 0.005° |
| Cell volume | 1469.8 ± 1.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0837 |
| Residual factor for significantly intense reflections | 0.065 |
| Weighted residual factors for significantly intense reflections | 0.1609 |
| Weighted residual factors for all reflections included in the refinement | 0.1724 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1559980.cif |
| 263697 | 2021-04-05 | cif/ Updating files of 1559980, 1559981 Original log message: Adding full bibliography for 1559980--1559981.cif. |
1559980.cif |
| 260841 | 2021-01-08 | cif/ Adding structures of 1559980, 1559981 via cif-deposit CGI script. |
1559980.cif |
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Users of the data should acknowledge the original authors of the
structural data.