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Information card for entry 1552139
Preview
| Coordinates | 1552139.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H21 N O3 |
|---|---|
| Calculated formula | C25 H21 N O3 |
| SMILES | C1(=O)c2ccccc2CN1c1ccccc1/C(=C/c1ccccc1)C(=O)OCC |
| Title of publication | Site-selective Ru-catalyzed C-H bond alkenylation with biologically relevant isoindolinones: a case of catalyst performance controlled by subtle stereo-electronic effects of the weak directing group |
| Authors of publication | Yuan, Yu-Chao; Bruneau, Christian; Roisnel, Thierry; Gramage-Doria, Rafael |
| Journal of publication | Catalysis Science & Technology |
| Year of publication | 2019 |
| a | 8.2186 ± 0.0003 Å |
| b | 14.7157 ± 0.0008 Å |
| c | 16.7006 ± 0.0007 Å |
| α | 90° |
| β | 93.695 ± 0.003° |
| γ | 90° |
| Cell volume | 2015.61 ± 0.16 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 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 | 0.0604 |
| Residual factor for significantly intense reflections | 0.0446 |
| Weighted residual factors for significantly intense reflections | 0.1049 |
| Weighted residual factors for all reflections included in the refinement | 0.1144 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1552139.cif |
| 217367 | 2019-08-03 | cif/ Adding structures of 1552138, 1552139, 1552140, 1552141, 1552142 via cif-deposit CGI script. |
1552139.cif |
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Users of the data should acknowledge the original authors of the
structural data.