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Information card for entry 4129382
Preview
| Coordinates | 4129382.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H17 Br O |
|---|---|
| Calculated formula | C25 H17 Br O |
| SMILES | BrC1=Cc2ccccc2[C@]2(C1=O)c1ccccc1C(=C2c1ccccc1)C |
| Title of publication | Asymmetric Dearomatization of Naphthols via a Rh-Catalyzed C(sp²)-H Functionalization/Annulation Reaction. |
| Authors of publication | Zheng, Jun; Wang, Shao-Bo; Zheng, Chao; You, Shu-Li |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 15 |
| Pages of publication | 4880 - 4883 |
| a | 14.7015 ± 0.0017 Å |
| b | 8.9613 ± 0.001 Å |
| c | 15.8849 ± 0.0018 Å |
| α | 90° |
| β | 114.88 ± 0.002° |
| γ | 90° |
| Cell volume | 1898.5 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0515 |
| Residual factor for significantly intense reflections | 0.0391 |
| Weighted residual factors for significantly intense reflections | 0.0945 |
| Weighted residual factors for all reflections included in the refinement | 0.0995 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4129382.cif |
| 240107 | 2019-11-25 | cif/ Adding structures of 4129382 via cif-deposit CGI script. |
4129382.cif |
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Users of the data should acknowledge the original authors of the
structural data.