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Information card for entry 7151656
Preview
| Coordinates | 7151656.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H15 Br2 N O |
|---|---|
| Calculated formula | C14 H15 Br2 N O |
| SMILES | Brc1c2C3CCC(=O)N3CCCCc2cc(Br)c1 |
| Title of publication | A novel synthesis of (di)-benzazocinones via an endocyclic N-acyliminium ion cyclisation. |
| Authors of publication | King, Frank D.; Aliev, Abil E.; Caddick, Stephen; Tocher, D. A. |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2011 |
| Journal volume | 9 |
| Journal issue | 5 |
| Pages of publication | 1547 - 1554 |
| a | 5.6309 ± 0.001 Å |
| b | 8.4895 ± 0.0016 Å |
| c | 14.66 ± 0.003 Å |
| α | 88.759 ± 0.003° |
| β | 84.82 ± 0.003° |
| γ | 73.866 ± 0.003° |
| Cell volume | 670.4 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0436 |
| Residual factor for significantly intense reflections | 0.0384 |
| Weighted residual factors for significantly intense reflections | 0.1051 |
| Weighted residual factors for all reflections included in the refinement | 0.1097 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.755 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7151656.cif |
| 180302 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/16. |
7151656.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151656.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151656.cif |
| 14976 | 2011-03-12 | ../uploads/cif-deposit/cod/cif Adding structures of 7151656 via cif-deposit CGI script. |
7151656.cif |
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Users of the data should acknowledge the original authors of the
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