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Information card for entry 7118752
Preview
| Coordinates | 7118752.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C11 H12 Br N O4 |
|---|---|
| Calculated formula | C11 H12 Br N O4 |
| SMILES | Brc1ccc(c(C(=O)OCC(=O)N(C)C)c1)O |
| Title of publication | Pd(II)/CuBr2 catalysed keto α-Csp3-H benzoxylation of N,N-dialkylamides directed by o-hydroxy groups. |
| Authors of publication | Santra, Sourav Kumar; Banerjee, Arghya; Rajamanickam, Suresh; Khatun, Nilufa; Patel, Bhisma K. |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2016 |
| Journal volume | 52 |
| Journal issue | 24 |
| Pages of publication | 4501 - 4504 |
| a | 5.4464 ± 0.0003 Å |
| b | 8.716 ± 0.0005 Å |
| c | 25.2572 ± 0.0014 Å |
| α | 90° |
| β | 91.713 ± 0.004° |
| γ | 90° |
| Cell volume | 1198.44 ± 0.12 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0779 |
| Residual factor for significantly intense reflections | 0.0402 |
| Weighted residual factors for significantly intense reflections | 0.0928 |
| Weighted residual factors for all reflections included in the refinement | 0.1047 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7118752.cif |
| 181545 | 2016-04-05 | cif/ Updating files of 7118752 Original log message: Adding full bibliography for 7118752.cif. |
7118752.cif |
| 176484 | 2016-02-17 | cif/ Adding structures of 7118752 via cif-deposit CGI script. |
7118752.cif |
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Users of the data should acknowledge the original authors of the
structural data.