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Information card for entry 4513931
Preview
| Coordinates | 4513931.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H24 N2 O3 |
|---|---|
| Calculated formula | C13 H24 N2 O3 |
| SMILES | O(C(=O)N/C=C(/C)C(=O)NC(C)(C)C)C(C)(C)C |
| Title of publication | A Facile Access to Primary Alkylamines and Anilines via Ir(III)-Catalyzed C‒H Amidation Using Azidoformates |
| Authors of publication | Kim, Hyunwoo; Park, Gyeongtae; Park, Juhyeon; Chang, Sukbok |
| Journal of publication | ACS Catalysis |
| Year of publication | 2016 |
| Pages of publication | 5922 |
| a | 17.0431 ± 0.0006 Å |
| b | 25.6881 ± 0.0009 Å |
| c | 10.2924 ± 0.0003 Å |
| α | 90° |
| β | 90.01 ± 0.001° |
| γ | 90° |
| Cell volume | 4506.1 ± 0.3 Å3 |
| Cell temperature | 128 ± 2 K |
| Ambient diffraction temperature | 128 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.1088 |
| Residual factor for significantly intense reflections | 0.0673 |
| Weighted residual factors for significantly intense reflections | 0.143 |
| Weighted residual factors for all reflections included in the refinement | 0.163 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 185685 (current) | 2016-08-09 | cif/ Adding structures of 4513931 via cif-deposit CGI script. |
4513931.cif |
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Users of the data should acknowledge the original authors of the
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