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Information card for entry 1543160
Preview
| Coordinates | 1543160.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H20 O |
|---|---|
| Calculated formula | C26 H20 O |
| SMILES | c12c(cccc1)[C@@]1(c3ccccc3C(=O)C=C1)[C@@H](C2)/C=C/c1ccccc1.c12c(cccc1)[C@]1(c3ccccc3C(=O)C=C1)[C@H](C2)/C=C/c1ccccc1 |
| Title of publication | Highly Chemo- and Regioselective Construction of Spirocarbocycles by a Pd(0)-Catalyzed Dearomatization of Phenol-Based Biaryls with 1,3-Dienes. |
| Authors of publication | Luo, Lei; Zheng, Huayu; Liu, Jingjing; Wang, Hui; Wang, Yaoyu; Luan, Xinjun |
| Journal of publication | Organic letters |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 9 |
| Pages of publication | 2082 - 2085 |
| a | 8.8 ± 0.006 Å |
| b | 10.295 ± 0.007 Å |
| c | 21.034 ± 0.014 Å |
| α | 90.156 ± 0.012° |
| β | 93.24 ± 0.012° |
| γ | 91.754 ± 0.012° |
| Cell volume | 1902 ± 2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1769 |
| Residual factor for significantly intense reflections | 0.1107 |
| Weighted residual factors for significantly intense reflections | 0.298 |
| Weighted residual factors for all reflections included in the refinement | 0.3445 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.988 |
| 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. |
1543160.cif |
| 214153 | 2019-03-18 | cif/1 Fixing Z values and formulae |
1543160.cif |
| 184993 | 2016-08-05 | cif/ Updating files of 1543160 Original log message: Adding full bibliography for 1543160.cif. |
1543160.cif |
| 182283 | 2016-04-28 | cif/ Adding structures of 1543160 via cif-deposit CGI script. |
1543160.cif |
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Users of the data should acknowledge the original authors of the
structural data.