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Information card for entry 4030877
Preview
| Coordinates | 4030877.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H15 Br O3 |
|---|---|
| Calculated formula | C18 H15 Br O3 |
| SMILES | c1(ccc(cc1)/C=C/[C@]1(C[C@@H](c2ccccc2)OC1=O)O)Br |
| Title of publication | Ni-Catalyzed Highly Chemo-, Regio-, and Enantioselective Decarboxylative Aldol Reaction of β,γ-Unsaturated α-Ketoesters with β-Ketoacids. |
| Authors of publication | Wei, Ai-Jia; Nie, Jing; Zheng, Yan; Ma, Jun-An |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 8 |
| Pages of publication | 3766 - 3776 |
| a | 5.83 ± 0.005 Å |
| b | 8.288 ± 0.008 Å |
| c | 16.725 ± 0.016 Å |
| α | 90° |
| β | 92.845 ± 0.009° |
| γ | 90° |
| Cell volume | 807.1 ± 1.3 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0683 |
| Residual factor for significantly intense reflections | 0.0442 |
| Weighted residual factors for significantly intense reflections | 0.0989 |
| Weighted residual factors for all reflections included in the refinement | 0.108 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.846 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4030877.cif |
| 178487 | 2016-03-21 | cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/08. |
4030877.cif |
| 138278 | 2015-06-05 | cif/ Updating files of 4030877 Original log message: Adding full bibliography for 4030877.cif. |
4030877.cif |
| 134434 | 2015-03-27 | cif/ Adding structures of 4030877 via cif-deposit CGI script. |
4030877.cif |
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Users of the data should acknowledge the original authors of the
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