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Information card for entry 1518153
Preview
| Coordinates | 1518153.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H22 Br N O3 |
|---|---|
| Calculated formula | C20 H22 Br N O3 |
| SMILES | C1C(=O)N(c2ccc(cc2)Br)C(=O)[C@@H]1C/C=C/C(=O)C1CCCCC1 |
| Title of publication | Asymmetric direct vinylogous Michael additions of allyl alkyl ketones to maleimides through dienamine catalysis. |
| Authors of publication | Zhan, Gu; He, Qing; Yuan, Xin; Chen, Ying-Chun |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 22 |
| Pages of publication | 6000 - 6003 |
| a | 16.5841 ± 0.0003 Å |
| b | 6.431 ± 0.0001 Å |
| c | 18.0484 ± 0.0004 Å |
| α | 90° |
| β | 104.578 ± 0.002° |
| γ | 90° |
| Cell volume | 1862.93 ± 0.06 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.058 |
| Residual factor for significantly intense reflections | 0.0528 |
| Weighted residual factors for significantly intense reflections | 0.1552 |
| Weighted residual factors for all reflections included in the refinement | 0.1625 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1518153.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1518153.cif |
| 131504 | 2015-02-08 | cif/ Updating files of 1518153 Original log message: Adding full bibliography for 1518153.cif. |
1518153.cif |
| 126106 | 2014-10-31 | cif/ Adding structures of 1518153 via cif-deposit CGI script. |
1518153.cif |
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