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Information card for entry 1558806
Preview
| Coordinates | 1558806.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H17 N O |
|---|---|
| Calculated formula | C18 H17 N O |
| SMILES | c1(N2C(=O)CCC(=CC2)c2ccccc2)ccccc1 |
| Title of publication | Pd-catalyzed stereoselective tandem ring-opening amination/cyclization of vinyl gamma-lactones: Access to caprolactam diversity |
| Authors of publication | Xie, Jianing; Li, Xuetong; Kleij, Arjan Willem |
| Journal of publication | Chemical Science |
| Year of publication | 2020 |
| a | 6.2396 ± 0.0002 Å |
| b | 23.7102 ± 0.0007 Å |
| c | 9.2667 ± 0.0003 Å |
| α | 90° |
| β | 96.545 ± 0.003° |
| γ | 90° |
| Cell volume | 1362 ± 0.07 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0429 |
| Residual factor for significantly intense reflections | 0.0389 |
| Weighted residual factors for significantly intense reflections | 0.1064 |
| Weighted residual factors for all reflections included in the refinement | 0.1088 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 255149 (current) | 2020-08-07 | cif/ Adding structures of 1558806, 1558807 via cif-deposit CGI script. |
1558806.cif |
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Users of the data should acknowledge the original authors of the
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