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Information card for entry 4128306
Preview
| Coordinates | 4128306.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H21 N O3 S |
|---|---|
| Calculated formula | C23 H21 N O3 S |
| SMILES | S(=O)(=O)(N1c2cccc(c2[C@H](C1)Cc1ccccc1)C=O)c1ccc(cc1)C |
| Title of publication | Ruthenium-Catalyzed Enantioselective C-H Functionalization: A Practical Access to Optically Active Indoline Derivatives. |
| Authors of publication | Li, Zhong-Yuan; Lakmal, Hetti Handi Chaminda; Qian, Xiaolin; Zhu, Zhenyu; Donnadieu, Bruno; McClain, Sarah J.; Xu, Xue; Cui, Xin |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2019 |
| Journal volume | 141 |
| Journal issue | 40 |
| Pages of publication | 15730 - 15736 |
| a | 5.5476 ± 0.0003 Å |
| b | 8.4528 ± 0.0005 Å |
| c | 21.0022 ± 0.0013 Å |
| α | 90° |
| β | 97.001 ± 0.004° |
| γ | 90° |
| Cell volume | 977.51 ± 0.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0689 |
| Residual factor for significantly intense reflections | 0.0428 |
| Weighted residual factors for significantly intense reflections | 0.0802 |
| Weighted residual factors for all reflections included in the refinement | 0.0902 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
4128306.cif |
| 221429 | 2019-11-03 | cif/ Adding structures of 4128306 via cif-deposit CGI script. |
4128306.cif |
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Users of the data should acknowledge the original authors of the
structural data.