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Information card for entry 1547227
Preview
| Coordinates | 1547227.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H21 N O |
|---|---|
| Calculated formula | C27 H21 N O |
| SMILES | c12c3ccccc3ccc1CN(C(=O)C(=C2)c1ccccc1)Cc1ccccc1 |
| Title of publication | Highly Selective Construction of Medium-Sized Lactams by Palladium-Catalyzed Intramolecular Hydroaminocarbonylation of Aminoalkynes. |
| Authors of publication | Hu, Yue; Huang, Hanmin |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 19 |
| Pages of publication | 5070 - 5073 |
| a | 9.4551 ± 0.0014 Å |
| b | 11.3229 ± 0.0017 Å |
| c | 18.946 ± 0.003 Å |
| α | 90° |
| β | 97.519 ± 0.002° |
| γ | 90° |
| Cell volume | 2010.9 ± 0.5 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0599 |
| Residual factor for significantly intense reflections | 0.0406 |
| Weighted residual factors for significantly intense reflections | 0.1135 |
| Weighted residual factors for all reflections included in the refinement | 0.1304 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1547227.cif |
| 202813 | 2017-11-07 | cif/ Updating files of 1547225, 1547226, 1547227, 1547228, 1547229, 1547230, 1547231 Original log message: Adding full bibliography for 1547225--1547231.cif. |
1547227.cif |
| 200995 | 2017-09-19 | cif/ Adding structures of 1547227 via cif-deposit CGI script. |
1547227.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.