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Information card for entry 7112811
Preview
| Coordinates | 7112811.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H20 Br N O2 |
|---|---|
| Calculated formula | C22 H20 Br N O2 |
| SMILES | N12c3cc(Br)ccc3C[C@@]([C@@H]1COCC2)(C#Cc1ccccc1)C(=O)C.N12c3cc(Br)ccc3C[C@]([C@H]1COCC2)(C#Cc1ccccc1)C(=O)C |
| Title of publication | Product-selectivity control by the nature of the catalyst: Lewis acid-catalyzed selective formation of ring-fused tetrahydroquinolines and tetrahydroazepines via intramolecular redox reaction. |
| Authors of publication | Zhou, Guanghua; Zhang, Junliang |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2010 |
| Journal volume | 46 |
| Journal issue | 35 |
| Pages of publication | 6593 - 6595 |
| a | 9.5738 ± 0.0008 Å |
| b | 10.0161 ± 0.0008 Å |
| c | 20.1161 ± 0.0016 Å |
| α | 93.144 ± 0.002° |
| β | 92.573 ± 0.002° |
| γ | 107.028 ± 0.002° |
| Cell volume | 1837.9 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0466 |
| Residual factor for significantly intense reflections | 0.036 |
| Weighted residual factors for significantly intense reflections | 0.0886 |
| Weighted residual factors for all reflections included in the refinement | 0.0958 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| 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. |
7112811.cif |
| 180242 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/28. |
7112811.cif |
| 125318 | 2014-10-14 | cif/7 Fixing some Z values and formulae |
7112811.cif |
| 112103 | 2014-04-29 | cif/ Adding structures of 7112811, 7112812 via cif-deposit CGI script. |
7112811.cif |
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Users of the data should acknowledge the original authors of the
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