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Information card for entry 1554395
Preview
| Coordinates | 1554395.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H17 N O |
|---|---|
| Calculated formula | C14 H17 N O |
| SMILES | O=C1N(/C=C(/c2ccccc2)C)CCCC1 |
| Title of publication | Nickel catalyzed regio- and stereoselective arylation and methylation of allenamides via coupling reactions. An experimental and computational study |
| Authors of publication | Liu, Yang; Cerveri, Alessandro; De Nisi, Assunta; Monari, Magda; Nieto Faza, Olalla; Lopez, Carlos Silva; Bandini, Marco |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2018 |
| Journal volume | 5 |
| Journal issue | 22 |
| Pages of publication | 3231 |
| a | 6.32 ± 0.002 Å |
| b | 11.047 ± 0.004 Å |
| c | 16.999 ± 0.006 Å |
| α | 90.548 ± 0.009° |
| β | 95.825 ± 0.009° |
| γ | 90.542 ± 0.009° |
| Cell volume | 1180.6 ± 0.7 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1543 |
| Residual factor for significantly intense reflections | 0.0971 |
| Weighted residual factors for significantly intense reflections | 0.2356 |
| Weighted residual factors for all reflections included in the refinement | 0.268 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.137 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1554395.cif |
| 237189 | 2019-11-24 | cif/ Adding structures of 1554395, 1554396 via cif-deposit CGI script. |
1554395.cif |
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Users of the data should acknowledge the original authors of the
structural data.