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Information card for entry 4030455
Preview
| Coordinates | 4030455.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H23 Br2 N O5 |
|---|---|
| Calculated formula | C25 H23 Br2 N O5 |
| SMILES | c1(ccc(cc1)C(=O)C[C@@H](C(=O)c1ccc(cc1)Br)[C@H]1C=CC(=O)N1C(=O)OC(C)(C)C)Br |
| Title of publication | Organocatalytic Enantioselective Direct Vinylogous Michael Addition of α,β-Unsaturated γ-Butyrolactam to β-Acyl Acrylates and 1,2-Diacylethylenes. |
| Authors of publication | Chen, Yi-Ru; Das, Utpal; Liu, Meng-Hsien; Lin, Wenwei |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 3 |
| Pages of publication | 1985 - 1992 |
| a | 22.299 ± 0.003 Å |
| b | 9.1978 ± 0.0011 Å |
| c | 15.934 ± 0.002 Å |
| α | 90° |
| β | 131.994 ± 0.004° |
| γ | 90° |
| Cell volume | 2428.9 ± 0.6 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.058 |
| Residual factor for significantly intense reflections | 0.0454 |
| Weighted residual factors for significantly intense reflections | 0.1207 |
| Weighted residual factors for all reflections included in the refinement | 0.1638 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.167 |
| 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. |
4030455.cif |
| 178483 | 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 4/03/04. |
4030455.cif |
| 132948 | 2015-03-04 | cif/ Updating files of 4030454, 4030455, 4030456, 4030457 Original log message: Adding full bibliography for 4030454--4030457.cif. |
4030455.cif |
| 129903 | 2015-01-17 | cif/ Adding structures of 4030455 via cif-deposit CGI script. |
4030455.cif |
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Users of the data should acknowledge the original authors of the
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