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Information card for entry 1547081
Preview
| Coordinates | 1547081.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H18 N4 O3 |
|---|---|
| Calculated formula | C17 H18 N4 O3 |
| SMILES | O([C@H](n1c2c(N(C(=O)N(C2=O)C)C)nc1)C=C)Cc1ccccc1 |
| Title of publication | Pd-Catalyzed Hydroamination of Alkoxyallenes with Azole Heterocycles: Examples and Mechanistic Proposal. |
| Authors of publication | Bernar, Ivan; Fiser, Béla; Blanco-Ania, Daniel; Gómez-Bengoa, Enrique; Rutjes, Floris P. J. T. |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 16 |
| Pages of publication | 4211 - 4214 |
| a | 8.8973 ± 0.0005 Å |
| b | 10.3854 ± 0.0006 Å |
| c | 10.5682 ± 0.0005 Å |
| α | 113.149 ± 0.002° |
| β | 92.819 ± 0.002° |
| γ | 112.907 ± 0.002° |
| Cell volume | 803.17 ± 0.08 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0476 |
| Residual factor for significantly intense reflections | 0.0429 |
| Weighted residual factors for significantly intense reflections | 0.1156 |
| Weighted residual factors for all reflections included in the refinement | 0.12 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| 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. |
1547081.cif |
| 200599 | 2017-09-12 | cif/ Adding structures of 1547081 via cif-deposit CGI script. |
1547081.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.