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Information card for entry 1545461
Preview
| Coordinates | 1545461.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C29.5 H24 Cl N O2 |
|---|---|
| Calculated formula | C29.5 H24 Cl N O2 |
| SMILES | ClCCl.O=C1N(c2c(C1(O)/C(=C/c1ccccc1)c1ccccc1)cccc2)Cc1ccccc1 |
| Title of publication | Ruthenium(0)-Catalyzed C-C Coupling of Alkynes and 3-Hydroxy-2-oxindoles: Direct C-H Vinylation of Alcohols. |
| Authors of publication | Luong, Tom; Chen, Shujie; Qu, Ke; McInturff, Emma L.; Krische, Michael J. |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 4 |
| Pages of publication | 966 - 968 |
| a | 9.4705 ± 0.001 Å |
| b | 10.7642 ± 0.0013 Å |
| c | 23.159 ± 0.003 Å |
| α | 90° |
| β | 94.784 ± 0.004° |
| γ | 90° |
| Cell volume | 2352.7 ± 0.5 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 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 | 0.1227 |
| Residual factor for significantly intense reflections | 0.0569 |
| Weighted residual factors for significantly intense reflections | 0.0992 |
| Weighted residual factors for all reflections included in the refinement | 0.1255 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1545461.cif |
| 193380 | 2017-03-04 | cif/ Adding structures of 1545461 via cif-deposit CGI script. |
1545461.cif |
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Users of the data should acknowledge the original authors of the
structural data.