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Information card for entry 7117834
Preview
| Coordinates | 7117834.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C29 H32 N2 O |
|---|---|
| Calculated formula | C29 H32 N2 O |
| SMILES | CC(=O)CC1(c2ccccc2)Nc2c(/C1=N\c1c(cccc1C(C)C)C(C)C)cccc2 |
| Title of publication | 3-Aza pi-allyl palladium derived from imino migration in palladium-carbene: MCRs toward multiple substituted indole skeleton |
| Authors of publication | Qiang Dai; Yan Jiang; Songjin Guo; Jin-Tao Yu; Jiang Cheng |
| Journal of publication | Chem.Commun. |
| Year of publication | 2015 |
| Journal volume | 51 |
| Pages of publication | 14781 |
| a | 8.225 ± 0.002 Å |
| b | 12.718 ± 0.003 Å |
| c | 24.068 ± 0.006 Å |
| α | 90° |
| β | 95.287 ± 0.006° |
| γ | 90° |
| Cell volume | 2506.9 ± 1.1 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.1475 |
| Residual factor for significantly intense reflections | 0.0686 |
| Weighted residual factors for significantly intense reflections | 0.1761 |
| Weighted residual factors for all reflections included in the refinement | 0.2165 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7117834.cif |
| 206958 | 2018-03-15 | Fixing many Z values and formulae detected when treating files that initially displayed Z' < 1 |
7117834.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7117834.cif |
| 158280 | 2015-09-24 | cif/ Adding structures of 7117833, 7117834 via cif-deposit CGI script. |
7117834.cif |
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Users of the data should acknowledge the original authors of the
structural data.