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Information card for entry 1552142
Preview
| Coordinates | 1552142.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H17 N O4 |
|---|---|
| Calculated formula | C19 H17 N O4 |
| SMILES | O=C1c2ccccc2CN1c1ccc(cc1/C=C/C(=O)OC)OC |
| 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 | 7.0659 ± 0.0007 Å |
| b | 10.6181 ± 0.001 Å |
| c | 11.7282 ± 0.0013 Å |
| α | 111.09 ± 0.003° |
| β | 100.172 ± 0.004° |
| γ | 102.895 ± 0.004° |
| Cell volume | 767.69 ± 0.14 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 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 | 0.0492 |
| Residual factor for significantly intense reflections | 0.0404 |
| Weighted residual factors for significantly intense reflections | 0.0996 |
| Weighted residual factors for all reflections included in the refinement | 0.1065 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.939 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 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. |
1552142.cif |
| 217367 | 2019-08-03 | cif/ Adding structures of 1552138, 1552139, 1552140, 1552141, 1552142 via cif-deposit CGI script. |
1552142.cif |
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Users of the data should acknowledge the original authors of the
structural data.