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Information card for entry 4134703
Preview
| Coordinates | 4134703.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H11 Cl2 N O |
|---|---|
| Calculated formula | C15 H11 Cl2 N O |
| SMILES | Clc1c(Cl)cc(cc1)CC1NC(=O)c2c1cccc2 |
| Title of publication | Divergent Synthesis of Tunable Cyclopentadienyl Ligands and Their Application in Rh-Catalyzed Enantioselective Synthesis of Isoindolinone. |
| Authors of publication | Cui, Wen-Jun; Wu, Zhi-Jie; Gu, Qing; You, Shu-Li |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2020 |
| Journal volume | 142 |
| Journal issue | 16 |
| Pages of publication | 7379 - 7385 |
| a | 4.4481 ± 0.0002 Å |
| b | 14.2679 ± 0.0006 Å |
| c | 20.974 ± 0.0012 Å |
| α | 90° |
| β | 92.061 ± 0.002° |
| γ | 90° |
| Cell volume | 1330.25 ± 0.11 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0466 |
| Residual factor for significantly intense reflections | 0.0375 |
| Weighted residual factors for significantly intense reflections | 0.0901 |
| Weighted residual factors for all reflections included in the refinement | 0.0976 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4134703.cif |
| 251448 | 2020-05-04 | cif/ Updating files of 4134703 Original log message: Adding full bibliography for 4134703.cif. |
4134703.cif |
| 250777 | 2020-04-16 | cif/ Adding structures of 4134703 via cif-deposit CGI script. |
4134703.cif |
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Users of the data should acknowledge the original authors of the
structural data.