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Information card for entry 4030674
Preview
| Coordinates | 4030674.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H16 Br N |
|---|---|
| Calculated formula | C18 H16 Br N |
| SMILES | Brc1ccc2N[C@H](c3ccccc3)[C@@H]3CC=C[C@@H]3c2c1.Brc1ccc2N[C@@H](c3ccccc3)[C@H]3CC=C[C@H]3c2c1 |
| Title of publication | From nitrobenzenes to substituted tetrahydroquinolines in a single step by a domino reduction/imine formation/aza-diels-alder reaction. |
| Authors of publication | Imrich, Hans-Georg; Conrad, Jürgen; Bubrin, Denis; Beifuss, Uwe |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 4 |
| Pages of publication | 2319 - 2332 |
| a | 9.2639 ± 0.0017 Å |
| b | 9.809 ± 0.002 Å |
| c | 10.047 ± 0.002 Å |
| α | 102.428 ± 0.015° |
| β | 108.884 ± 0.014° |
| γ | 114.342 ± 0.014° |
| Cell volume | 719.8 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0897 |
| Residual factor for significantly intense reflections | 0.0581 |
| Weighted residual factors for significantly intense reflections | 0.136 |
| Weighted residual factors for all reflections included in the refinement | 0.1457 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4030674.cif |
| 178485 | 2016-03-21 | cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/06. |
4030674.cif |
| 132921 | 2015-03-04 | cif/ Updating files of 4030673, 4030674, 4030675 Original log message: Adding full bibliography for 4030673--4030675.cif. |
4030674.cif |
| 131730 | 2015-02-12 | cif/ Adding structures of 4030674 via cif-deposit CGI script. |
4030674.cif |
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Users of the data should acknowledge the original authors of the
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