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Information card for entry 1520005
Preview
| Coordinates | 1520005.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H21 N O2 |
|---|---|
| Calculated formula | C15 H21 N O2 |
| SMILES | c1cccc2c1C(=O)N(CC2(CC(C)(C)O)C)C |
| Title of publication | Hydroxyalkylation-initiated radical cyclization of N-allylbenzamide for direct construction of isoquinolinone. |
| Authors of publication | Zhou, Wei; Ni, Shengyang; Mei, Haibo; Han, Jianlin; Pan, Yi |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 11 |
| Pages of publication | 2724 - 2727 |
| a | 8.5353 ± 0.0012 Å |
| b | 10.6984 ± 0.0015 Å |
| c | 15.609 ± 0.002 Å |
| α | 90° |
| β | 104.429 ± 0.002° |
| γ | 90° |
| Cell volume | 1380.4 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0675 |
| Residual factor for significantly intense reflections | 0.0464 |
| Weighted residual factors for significantly intense reflections | 0.1233 |
| Weighted residual factors for all reflections included in the refinement | 0.1379 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
1520005.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. |
1520005.cif |
| 141411 | 2015-07-09 | cif/ Updating files of 1520005 Original log message: Adding full bibliography for 1520005.cif. |
1520005.cif |
| 137398 | 2015-05-27 | cif/ Adding structures of 1520005 via cif-deposit CGI script. |
1520005.cif |
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Users of the data should acknowledge the original authors of the
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