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Information card for entry 1518403
Preview
| Coordinates | 1518403.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H17 N O |
|---|---|
| Calculated formula | C25 H17 N O |
| SMILES | n12c(c3cc(c4ccccc4)ccc3c1cccc2)C(=O)c1ccccc1 |
| Title of publication | Facile Synthesis of 6-Acylated Pyrido[2,1-a]isoindoles from 2-Arylpyridines and γ-Substituted tert-Propargyl Alcohols via Rhodium-Catalyzed C-H Bond Activation and β-Carbon Elimination. |
| Authors of publication | Wang, Zhen; Li, Ting |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 5 |
| Pages of publication | 1348 |
| a | 8.2167 ± 0.0008 Å |
| b | 16.3939 ± 0.0017 Å |
| c | 25.795 ± 0.003 Å |
| α | 90° |
| β | 86.989 ± 0.009° |
| γ | 90° |
| Cell volume | 3469.9 ± 0.6 Å3 |
| Cell temperature | 153 K |
| Ambient diffraction temperature | 153 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.2551 |
| Residual factor for significantly intense reflections | 0.1039 |
| Weighted residual factors for significantly intense reflections | 0.1608 |
| Weighted residual factors for all reflections included in the refinement | 0.2302 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.923 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1518403.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1518403.cif |
| 134874 | 2015-04-04 | cif/ Updating files of 1518403 Original log message: Adding full bibliography for 1518403.cif. |
1518403.cif |
| 128474 | 2014-12-07 | cif/ Adding structures of 1518403 via cif-deposit CGI script. |
1518403.cif |
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