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Information card for entry 7117670
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| Coordinates | 7117670.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 6-Bromo-2-(hydroxy-phenyl-methyl)-2H-quinoline-1-carboxylic acid ethyl ester |
|---|---|
| Formula | C20 H20 Br N O3 |
| Calculated formula | C20 H20 Br N O3 |
| Title of publication | A highly enantioselective Mannich reaction of aldehydes with cyclic N-acyliminium ions by synergistic catalysis |
| Authors of publication | Francesco Berti; Federico Malossi; Fabio Marchetti; Mauro Pineschi |
| Journal of publication | Chem.Commun. |
| Year of publication | 2015 |
| Journal volume | 51 |
| Pages of publication | 13694 |
| a | 5.3126 ± 0.0008 Å |
| b | 9.6321 ± 0.0013 Å |
| c | 18.149 ± 0.003 Å |
| α | 90° |
| β | 92.117 ± 0.009° |
| γ | 90° |
| Cell volume | 928.1 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0458 |
| Residual factor for significantly intense reflections | 0.0329 |
| Weighted residual factors for significantly intense reflections | 0.0718 |
| Weighted residual factors for all reflections included in the refinement | 0.0771 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.969 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
7117670.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7117670.cif |
| 153768 | 2015-08-28 | cif/ Adding structures of 7117670 via cif-deposit CGI script. |
7117670.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.