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Information card for entry 4031811
Preview
| Coordinates | 4031811.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H17 N O3 |
|---|---|
| Calculated formula | C19 H17 N O3 |
| SMILES | O=C(c1ccccc1)CC1(C)C(=O)N(C)C(=O)c2ccccc12 |
| Title of publication | Silver-Catalyzed Decarboxylative Addition/Cyclization of Activated Alkenes with Aliphatic Carboxylic Acids. |
| Authors of publication | Xia, Xiao-Feng; Zhu, Su-Li; Chen, Chao; Wang, Haijun; Liang, Yong-Min |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2016 |
| Journal volume | 81 |
| Journal issue | 3 |
| Pages of publication | 1277 - 1284 |
| a | 12.8653 ± 0.0012 Å |
| b | 9.0875 ± 0.0009 Å |
| c | 15.0355 ± 0.0014 Å |
| α | 90° |
| β | 115.014 ± 0.001° |
| γ | 90° |
| Cell volume | 1593 ± 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 | 0.0448 |
| Residual factor for significantly intense reflections | 0.038 |
| Weighted residual factors for significantly intense reflections | 0.1069 |
| Weighted residual factors for all reflections included in the refinement | 0.1129 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4031811.cif |
| 177419 | 2016-03-04 | cif/ Updating files of 4031811 Original log message: Adding full bibliography for 4031811.cif. |
4031811.cif |
| 174791 | 2016-01-23 | cif/ Adding structures of 4031811 via cif-deposit CGI script. |
4031811.cif |
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Users of the data should acknowledge the original authors of the
structural data.