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Information card for entry 1540621
Preview
| Coordinates | 1540621.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H11 Br N4 O |
|---|---|
| Calculated formula | C14 H11 Br N4 O |
| SMILES | Brc1ccc(cc1)c1nn(nn1)COc1ccccc1 |
| Title of publication | Bu4NI Catalyzed C-N Bond Formation via Cross-Dehydrogenative Coupling of Aryl Ethers (Csp3-H) and Tetrazoles (N-H). |
| Authors of publication | Rajamanickam, Suresh; Majji, Ganesh; Santra, Sourav Kumar; Patel, Bhisma K. |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 22 |
| Pages of publication | 5586 - 5589 |
| a | 14.7522 ± 0.0008 Å |
| b | 13.9738 ± 0.0008 Å |
| c | 6.7673 ± 0.0004 Å |
| α | 90° |
| β | 100.152 ± 0.004° |
| γ | 90° |
| Cell volume | 1373.2 ± 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 | 0.0678 |
| Residual factor for significantly intense reflections | 0.0341 |
| Weighted residual factors for significantly intense reflections | 0.0841 |
| Weighted residual factors for all reflections included in the refinement | 0.1042 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 170769 (current) | 2015-12-06 | cif/ Adding structures of 1540621 via cif-deposit CGI script. |
1540621.cif |
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Users of the data should acknowledge the original authors of the
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