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Information card for entry 1517082
Preview
| Coordinates | 1517082.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H16 Br N O2 |
|---|---|
| Calculated formula | C21 H16 Br N O2 |
| SMILES | Brc1cccc2C(C(=O)Nc12)(Oc1ccc(cc1)C)c1ccccc1 |
| Title of publication | A mild thermal and acid-catalyzed rearrangement of O-aryl ethers into ortho-hydroxy arenes. |
| Authors of publication | Goldberg, Frederick W.; Magnus, Philip; Turnbull, Rachel |
| Journal of publication | Organic letters |
| Year of publication | 2005 |
| Journal volume | 7 |
| Journal issue | 20 |
| Pages of publication | 4531 - 4534 |
| a | 8.4348 ± 0.0008 Å |
| b | 14.1792 ± 0.0018 Å |
| c | 14.812 ± 0.002 Å |
| α | 94.72 ± 0.008° |
| β | 91.124 ± 0.006° |
| γ | 105.433 ± 0.013° |
| Cell volume | 1700.2 ± 0.4 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.2754 |
| Residual factor for significantly intense reflections | 0.1035 |
| Weighted residual factors for significantly intense reflections | 0.128 |
| Weighted residual factors for all reflections included in the refinement | 0.1608 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.241 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1517082.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1517082.cif |
| 120053 | 2014-07-11 | cif/ Adding structures of 1517081, 1517082 via cif-deposit CGI script. |
1517082.cif |
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Users of the data should acknowledge the original authors of the
structural data.