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Information card for entry 4127438
Preview
| Coordinates | 4127438.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H21 N O |
|---|---|
| Calculated formula | C27 H21 N O |
| SMILES | O=n1ccc2ccccc2c1c1c2ccccc2ccc1c1cc(cc(c1)C)C |
| Title of publication | Rhodium-Catalyzed Atroposelective C-H Arylation: Efficient Synthesis of Axially Chiral Heterobiaryls. |
| Authors of publication | Wang, Qiang; Cai, Zhong-Jian; Liu, Chen-Xu; Gu, Qing; You, Shu-Li |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2019 |
| Journal volume | 141 |
| Journal issue | 24 |
| Pages of publication | 9504 - 9510 |
| a | 9.4161 ± 0.0002 Å |
| b | 14.164 ± 0.0002 Å |
| c | 15.0633 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2008.99 ± 0.07 Å3 |
| Cell temperature | 170 ± 2 K |
| Ambient diffraction temperature | 169.99 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0347 |
| Residual factor for significantly intense reflections | 0.0335 |
| Weighted residual factors for significantly intense reflections | 0.085 |
| Weighted residual factors for all reflections included in the refinement | 0.0861 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 1.34139 Å |
| Diffraction radiation type | GaKα |
| 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. |
4127438.cif |
| 220711 | 2019-11-02 | cif/ Adding structures of 4127438 via cif-deposit CGI script. |
4127438.cif |
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Users of the data should acknowledge the original authors of the
structural data.