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Information card for entry 7112255
Preview
| Coordinates | 7112255.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H16 Br N O2 |
|---|---|
| Calculated formula | C13 H16 Br N O2 |
| SMILES | Brc1ccc(cc1)[C@H](OC(=O)NC(C)C)C=C |
| Title of publication | Enantioselective domino reaction of CO2, amines and allyl chlorides under iridium catalysis: formation of allyl carbamates |
| Authors of publication | Min Zhang; Xiaoming Zhao; Shengcai Zheng |
| Journal of publication | Chem.Commun. |
| Year of publication | 2014 |
| Journal volume | 50 |
| Pages of publication | 4455 |
| a | 9.448 ± 0.0007 Å |
| b | 14.94 ± 0.001 Å |
| c | 28.8691 ± 0.0015 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4075 ± 0.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.1106 |
| Residual factor for significantly intense reflections | 0.1024 |
| Weighted residual factors for significantly intense reflections | 0.268 |
| Weighted residual factors for all reflections included in the refinement | 0.2743 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.118 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
Version history
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Users of the data should acknowledge the original authors of the
structural data.