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Information card for entry 1542362
Preview
| Coordinates | 1542362.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H18 Br N O4 |
|---|---|
| Calculated formula | C25 H18 Br N O4 |
| SMILES | c1(ccc(cc1)[C@@H](CN(=O)=O)C/C(=C\1C(=O)c2ccccc2C1=O)c1ccccc1)Br |
| Title of publication | Organocatalytic Enantioselective Synthesis of Tetrahydrofluoren-9-ones via Vinylogous Michael Addition/Henry Reaction Cascade of 1,3-Indandione-Derived Pronucleophiles. |
| Authors of publication | Möhlmann, Lennart; Chang, Geng-Hua; Madhusudhan Reddy, G.; Lee, Chia-Jui; Lin, Wenwei |
| Journal of publication | Organic letters |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 4 |
| Pages of publication | 688 - 691 |
| a | 10.4822 ± 0.0004 Å |
| b | 5.9694 ± 0.0002 Å |
| c | 17.3911 ± 0.0007 Å |
| α | 90° |
| β | 106.202 ± 0.002° |
| γ | 90° |
| Cell volume | 1044.98 ± 0.07 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 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 | 0.0369 |
| Residual factor for significantly intense reflections | 0.0276 |
| Weighted residual factors for significantly intense reflections | 0.0529 |
| Weighted residual factors for all reflections included in the refinement | 0.0606 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1542362.cif |
| 177439 | 2016-03-04 | cif/ Updating files of 1542362, 1542363, 1542364 Original log message: Adding full bibliography for 1542362--1542364.cif. |
1542362.cif |
| 175677 | 2016-02-04 | cif/ Adding structures of 1542362 via cif-deposit CGI script. |
1542362.cif |
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Users of the data should acknowledge the original authors of the
structural data.