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Information card for entry 7112875
Preview
| Coordinates | 7112875.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H22 Br N O5 |
|---|---|
| Calculated formula | C18 H22 Br N O5 |
| SMILES | Brc1c([C@@H]([C@@]2(C(=O)OCC2)C(=O)C)NC(=O)OC(C)(C)C)cccc1 |
| Title of publication | Highly diastereo- and enantioselective Mannich reaction of lactones with N-Boc-aldimines catalyzed by bifunctional rosin-derived amine thiourea catalysts. |
| Authors of publication | Jiang, Xianxing; Fu, Dan; Zhang, Gen; Cao, Yiming; Liu, Luping; Song, Jingjing; Wang, Rui |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2010 |
| Journal volume | 46 |
| Journal issue | 24 |
| Pages of publication | 4294 - 4296 |
| a | 7.241 ± 0.003 Å |
| b | 11.071 ± 0.004 Å |
| c | 24.144 ± 0.01 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1935.5 ± 1.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0725 |
| Residual factor for significantly intense reflections | 0.0342 |
| Weighted residual factors for significantly intense reflections | 0.0661 |
| Weighted residual factors for all reflections included in the refinement | 0.0761 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.952 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7112875.cif |
| 180242 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/28. |
7112875.cif |
| 112136 | 2014-04-29 | cif/ Adding structures of 7112875 via cif-deposit CGI script. |
7112875.cif |
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Users of the data should acknowledge the original authors of the
structural data.