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Information card for entry 4123918
Preview
| Coordinates | 4123918.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H15 Br O3 |
|---|---|
| Calculated formula | C20 H15 Br O3 |
| SMILES | Brc1ccc([C@@H](c2cc3OCOc3cc2O)c2ccccc2)cc1 |
| Title of publication | Asymmetric Synthesis of Triarylmethanes by Rhodium-Catalyzed Enantioselective Arylation of Diarylmethylamines with Arylboroxines. |
| Authors of publication | Huang, Yinhua; Hayashi, Tamio |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 24 |
| Pages of publication | 7556 - 7559 |
| a | 11.7952 ± 0.0006 Å |
| b | 9.0065 ± 0.0005 Å |
| c | 15.2933 ± 0.0008 Å |
| α | 90° |
| β | 99.549 ± 0.0016° |
| γ | 90° |
| Cell volume | 1602.15 ± 0.15 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0193 |
| Residual factor for significantly intense reflections | 0.0178 |
| Weighted residual factors for significantly intense reflections | 0.049 |
| Weighted residual factors for all reflections included in the refinement | 0.0518 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| 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. |
4123918.cif |
| 140034 | 2015-07-04 | cif/ Adding structures of 4123918 via cif-deposit CGI script. |
4123918.cif |
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Users of the data should acknowledge the original authors of the
structural data.