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Information card for entry 7226489
Preview
| Coordinates | 7226489.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H10 Br N3 O3 |
|---|---|
| Calculated formula | C14 Br N3 O3 |
| SMILES | Brc1ccc2N(c3ncccn3)C(OC(=O)C)C(=O)c2c1 |
| Title of publication | Metal-free regioselective construction of indolin-3-ones via hypervalent iodine oxidation of N-substituted indoles |
| Authors of publication | Yang, Chao; Cheng, Guanyun; Huang, Baofu; Xue, Fengtian; Jiang, Chao |
| Journal of publication | RSC Adv. |
| Year of publication | 2016 |
| a | 10.1492 ± 0.0006 Å |
| b | 17.5386 ± 0.0011 Å |
| c | 7.7817 ± 0.0005 Å |
| α | 90° |
| β | 105.257 ± 0.002° |
| γ | 90° |
| Cell volume | 1336.34 ± 0.14 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0444 |
| Residual factor for significantly intense reflections | 0.0401 |
| Weighted residual factors for significantly intense reflections | 0.1496 |
| Weighted residual factors for all reflections included in the refinement | 0.1557 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.293 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 206489 (current) | 2018-02-18 | cif/7 Fixing some Z values and formulae |
7226489.cif |
| 186277 | 2016-09-08 | cif/ Adding structures of 7226489 via cif-deposit CGI script. |
7226489.cif |
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Users of the data should acknowledge the original authors of the
structural data.