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Information card for entry 1543338
Preview
| Coordinates | 1543338.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H17 Br O3 |
|---|---|
| Calculated formula | C23 H17 Br O3 |
| SMILES | Brc1ccc(cc1)C1O[C@H](C(C=1C(=O)OC)=C)c1cc2c(cc1)cccc2 |
| Title of publication | Chiral Ferrocenyl P,N-Ligands for Palladium-Catalyzed Asymmetric Formal [3 + 2] Cycloaddition of Propargylic Esters with β-Ketoesters: Access to Functionalized Chiral 2,3-Dihydrofurans. |
| Authors of publication | Zhou, Yong; Zhu, Fu-Lin; Liu, Zhen-Ting; Zhou, Xiao-Mao; Hu, Xiang-Ping |
| Journal of publication | Organic letters |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 11 |
| Pages of publication | 2734 - 2737 |
| a | 5.4774 ± 0.0011 Å |
| b | 14.656 ± 0.003 Å |
| c | 11.788 ± 0.002 Å |
| α | 90° |
| β | 103.09 ± 0.03° |
| γ | 90° |
| Cell volume | 921.7 ± 0.3 Å3 |
| Cell temperature | 173.15 K |
| Ambient diffraction temperature | 173.15 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 | 0.0355 |
| Residual factor for significantly intense reflections | 0.0336 |
| Weighted residual factors for significantly intense reflections | 0.0781 |
| Weighted residual factors for all reflections included in the refinement | 0.0793 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
| 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. |
1543338.cif |
| 184978 | 2016-08-05 | cif/ Updating files of 1543338, 1543339 Original log message: Adding full bibliography for 1543338--1543339.cif. |
1543338.cif |
| 183032 | 2016-05-20 | cif/ Adding structures of 1543338 via cif-deposit CGI script. |
1543338.cif |
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Users of the data should acknowledge the original authors of the
structural data.