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Information card for entry 1547226
Preview
| Coordinates | 1547226.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H21 N O |
|---|---|
| Calculated formula | C24 H21 N O |
| SMILES | O=C1N(Cc2c(CC=C1c1ccccc1)cccc2)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 | 9.3245 ± 0.0005 Å |
| b | 19.8436 ± 0.001 Å |
| c | 9.8852 ± 0.0004 Å |
| α | 90° |
| β | 97.067 ± 0.005° |
| γ | 90° |
| Cell volume | 1815.18 ± 0.15 Å3 |
| Cell temperature | 291.24 ± 0.12 K |
| Ambient diffraction temperature | 291.24 ± 0.12 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 | 0.0929 |
| Residual factor for significantly intense reflections | 0.0603 |
| Weighted residual factors for significantly intense reflections | 0.1279 |
| Weighted residual factors for all reflections included in the refinement | 0.1465 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| 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. |
1547226.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. |
1547226.cif |
| 200994 | 2017-09-19 | cif/ Adding structures of 1547226 via cif-deposit CGI script. |
1547226.cif |
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Users of the data should acknowledge the original authors of the
structural data.