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Information card for entry 1542363
Preview
| Coordinates | 1542363.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H20 Br N O4 |
|---|---|
| Calculated formula | C26 H20 Br N O4 |
| SMILES | c1(ccccc1[C@@H]1[C@H]([C@@]2(c3ccccc3C(=O)C2=C(c2ccccc2)[C@H]1C)O)N(=O)=O)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 | 10.763 ± 0.006 Å |
| b | 20.038 ± 0.011 Å |
| c | 11.832 ± 0.007 Å |
| α | 90° |
| β | 117.008 ± 0.015° |
| γ | 90° |
| Cell volume | 2274 ± 2 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 | 0.2085 |
| Residual factor for significantly intense reflections | 0.101 |
| Weighted residual factors for significantly intense reflections | 0.1854 |
| Weighted residual factors for all reflections included in the refinement | 0.2293 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.986 |
| 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. |
1542363.cif |
| 177439 | 2016-03-04 | cif/ Updating files of 1542362, 1542363, 1542364 Original log message: Adding full bibliography for 1542362--1542364.cif. |
1542363.cif |
| 175678 | 2016-02-04 | cif/ Adding structures of 1542363 via cif-deposit CGI script. |
1542363.cif |
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Users of the data should acknowledge the original authors of the
structural data.