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Information card for entry 4124817
Preview
| Coordinates | 4124817.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H23 Cl2 N O3 S |
|---|---|
| Calculated formula | C26 H23 Cl2 N O3 S |
| SMILES | Clc1cc(Cl)c(c(c1)CC1CN(S(=O)(=O)c2ccc(C)cc2)C/C1=C\c1ccccc1)C=O |
| Title of publication | Ligand-Controlled Divergent C-H Functionalization of Aldehydes with Enynes by Cobalt Catalysts. |
| Authors of publication | Santhoshkumar, Rajagopal; Mannathan, Subramaniyan; Cheng, Chien-Hong |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 51 |
| Pages of publication | 16116 - 16120 |
| a | 12.6725 ± 0.0008 Å |
| b | 14.3011 ± 0.0008 Å |
| c | 14.2357 ± 0.0009 Å |
| α | 90° |
| β | 112.077 ± 0.003° |
| γ | 90° |
| Cell volume | 2390.8 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0593 |
| Residual factor for significantly intense reflections | 0.0402 |
| Weighted residual factors for significantly intense reflections | 0.1176 |
| Weighted residual factors for all reflections included in the refinement | 0.135 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| 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. |
4124817.cif |
| 173451 | 2016-01-05 | cif/ Adding structures of 4124817 via cif-deposit CGI script. |
4124817.cif |
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Users of the data should acknowledge the original authors of the
structural data.