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Information card for entry 1520675
Preview
| Coordinates | 1520675.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 3-imino-2-phenethylisoindolin-1-one |
|---|---|
| Formula | C16 H14 N2 O |
| Calculated formula | C16 H14 N2 O |
| SMILES | O=C1N(CCc2ccccc2)C(=N)c2ccccc12 |
| Title of publication | Pd(ii)-catalyzed remote regiodivergent ortho- and meta-C–H functionalizations of phenylethylamines |
| Authors of publication | Li, Shangda; Ji, Huafang; Cai, Lei; Li, Gang |
| Journal of publication | Chem. Sci. |
| Year of publication | 2015 |
| Journal volume | 6 |
| Journal issue | 10 |
| Pages of publication | 5595 |
| a | 13.4616 ± 0.0003 Å |
| b | 4.959 ± 0.0001 Å |
| c | 19.7696 ± 0.0005 Å |
| α | 90° |
| β | 93.71 ± 0.002° |
| γ | 90° |
| Cell volume | 1316.98 ± 0.05 Å3 |
| Cell temperature | 100 ± 0.2 K |
| Ambient diffraction temperature | 100 ± 0.2 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 | 0.0474 |
| Residual factor for significantly intense reflections | 0.0368 |
| Weighted residual factors for significantly intense reflections | 0.0911 |
| Weighted residual factors for all reflections included in the refinement | 0.0986 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301777 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure. |
1520675.cif |
| 170939 | 2015-12-09 | cif/ Updating files of 1520675, 1520676 Original log message: Adding full bibliography for 1520675--1520676.cif. |
1520675.cif |
| 139658 | 2015-06-26 | cif/ Adding structures of 1520675, 1520676 via cif-deposit CGI script. |
1520675.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.