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Information card for entry 1547611
Preview
| Coordinates | 1547611.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H19 Br O3 |
|---|---|
| Calculated formula | C19 H19 Br O3 |
| SMILES | BrC[C@H]1O[C@]2(c3ccccc3C[C@@]2(O)[C@H]1c1ccccc1)OC |
| Title of publication | Ir/Zn Dual Catalysis: Enantioselective and Diastereodivergent α-Allylation of Unprotected α-Hydroxy Indanones. |
| Authors of publication | He, Rui; Liu, Penglin; Huo, Xiaohong; Zhang, Wanbin |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 20 |
| Pages of publication | 5513 - 5516 |
| a | 7.7292 ± 0.0009 Å |
| b | 25.126 ± 0.003 Å |
| c | 9.073 ± 0.0013 Å |
| α | 90° |
| β | 110.817 ± 0.011° |
| γ | 90° |
| Cell volume | 1647 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0287 |
| Residual factor for significantly intense reflections | 0.0245 |
| Weighted residual factors for significantly intense reflections | 0.0588 |
| Weighted residual factors for all reflections included in the refinement | 0.0608 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
1547611.cif |
| 202821 | 2017-11-07 | cif/ Updating files of 1547611, 1547612, 1547613, 1547614 Original log message: Adding full bibliography for 1547611--1547614.cif. |
1547611.cif |
| 201834 | 2017-10-07 | cif/ Adding structures of 1547611 via cif-deposit CGI script. |
1547611.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.