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Information card for entry 7158344
Preview
| Coordinates | 7158344.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H10 Br N3 |
|---|---|
| Calculated formula | C12 H10 Br N3 |
| SMILES | Brc1ccc2N(c3ncccn3)CCc2c1 |
| Title of publication | Predictable site-selective functionalization: Promoter group assisted <i>para</i>-halogenation of <i>N</i>-substituted <b>(</b>hetero<b>)</b>aromatics under metal-free condition. |
| Authors of publication | Gupta, Shiv Shankar; Manisha, ?; Kumar, Rakesh; Dhiman, Ankit Kumar; Sharma, Upendra |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2021 |
| Journal volume | 19 |
| Journal issue | 44 |
| Pages of publication | 9675 - 9687 |
| a | 13.4998 ± 0.0006 Å |
| b | 21.9675 ± 0.0008 Å |
| c | 7.6004 ± 0.0003 Å |
| α | 90° |
| β | 101.456 ± 0.005° |
| γ | 90° |
| Cell volume | 2209.05 ± 0.16 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0522 |
| Residual factor for significantly intense reflections | 0.0399 |
| Weighted residual factors for significantly intense reflections | 0.098 |
| Weighted residual factors for all reflections included in the refinement | 0.1121 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 292638 (current) | 2024-06-28 | cif/7: Fixing Z values and formulae |
7158344.cif |
| 271211 | 2021-12-07 | cif/ Updating files of 7158344 Original log message: Adding full bibliography for 7158344.cif. |
7158344.cif |
| 270136 | 2021-10-29 | cif/ Adding structures of 7158344 via cif-deposit CGI script. |
7158344.cif |
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Users of the data should acknowledge the original authors of the
structural data.