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Information card for entry 4516912
Preview
| Coordinates | 4516912.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H11 Br N2 |
|---|---|
| Calculated formula | C15 H11 Br N2 |
| SMILES | Brc1ccc(cc1)c1nc([nH]c1)c1ccccc1 |
| Title of publication | Catalyst-Free Synthesis of 2,4-Disubstituted-1<i>H</i>-imidazoles through [3 + 2] Cyclization of Vinyl Azides with Amidines. |
| Authors of publication | Reddy, N. Naresh Kumar; Nageswara Rao, Sadu; Ravi, Chitrakar; Adimurthy, Subbarayappa |
| Journal of publication | ACS omega |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 8 |
| Pages of publication | 5235 - 5241 |
| a | 8.281 ± 0.003 Å |
| b | 27.212 ± 0.008 Å |
| c | 5.4812 ± 0.0016 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1235.1 ± 0.7 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0876 |
| Residual factor for significantly intense reflections | 0.0576 |
| Weighted residual factors for significantly intense reflections | 0.1238 |
| Weighted residual factors for all reflections included in the refinement | 0.1334 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.969 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 239627 (current) | 2019-11-24 | cif/ Adding structures of 4516912 via cif-deposit CGI script. |
4516912.cif |
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Users of the data should acknowledge the original authors of the
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