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Information card for entry 1542733
Preview
| Coordinates | 1542733.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H19 Cl O5 |
|---|---|
| Calculated formula | C19 H19 Cl O5 |
| SMILES | Clc1cc2c(cc1)C1=CC(CC1CC2=O)(C(=O)OCC)C(=O)OCC |
| Title of publication | Copper-catalyzed cascade annulation of unsaturated α-bromocarbonyls with enynals: a facile access to ketones from aldehydes |
| Authors of publication | Che, Chao; Huang, Qianwen; Zheng, Hanliang; Zhu, Gangguo |
| Journal of publication | Chem. Sci. |
| Year of publication | 2016 |
| Journal volume | 7 |
| Journal issue | 7 |
| Pages of publication | 4134 |
| a | 7.9475 ± 0.0016 Å |
| b | 10.528 ± 0.002 Å |
| c | 11.586 ± 0.003 Å |
| α | 93.439 ± 0.011° |
| β | 108.109 ± 0.01° |
| γ | 96.394 ± 0.011° |
| Cell volume | 911.1 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0832 |
| Residual factor for significantly intense reflections | 0.0619 |
| Weighted residual factors for significantly intense reflections | 0.1631 |
| Weighted residual factors for all reflections included in the refinement | 0.1874 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
1542733.cif |
| 185130 | 2016-08-07 | cif/ Updating files of 1542733, 1542734, 1542735 Original log message: Adding full bibliography for 1542733--1542735.cif. |
1542733.cif |
| 177612 | 2016-03-05 | cif/ Adding structures of 1542733, 1542734, 1542735 via cif-deposit CGI script. |
1542733.cif |
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Users of the data should acknowledge the original authors of the
structural data.