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Information card for entry 7121270
Preview
| Coordinates | 7121270.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 4-fluoro-3-iodo-2-nitro-1-(pyrimidin-2-yl)-1H-indole |
|---|---|
| Formula | C12 H6 F I N4 O2 |
| Calculated formula | C12 H6 F I N4 O2 |
| SMILES | Ic1c2c(n(c3ncccn3)c1N(=O)=O)cccc2F |
| Title of publication | Copper-mediated domino C-H iodination and nitration of indoles. |
| Authors of publication | Tu, Daoquan; Luo, Jun; Jiang, Chao |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2018 |
| Journal volume | 54 |
| Journal issue | 20 |
| Pages of publication | 2514 - 2517 |
| a | 16.618 ± 0.005 Å |
| b | 9.329 ± 0.003 Å |
| c | 8.15 ± 0.003 Å |
| α | 90° |
| β | 90.387 ± 0.006° |
| γ | 90° |
| Cell volume | 1263.5 ± 0.7 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0631 |
| Residual factor for significantly intense reflections | 0.0484 |
| Weighted residual factors for significantly intense reflections | 0.1518 |
| Weighted residual factors for all reflections included in the refinement | 0.1665 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7121270.cif |
| 228345 | 2019-11-17 | cif/ Updating files of 7121270 Original log message: Adding full bibliography for 7121270.cif. |
7121270.cif |
| 206378 | 2018-02-13 | cif/ Adding structures of 7121270 via cif-deposit CGI script. |
7121270.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
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.
Users of the data should acknowledge the original authors of the
structural data.