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Information card for entry 4030891
Preview
| Coordinates | 4030891.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H18 Br N O2 |
|---|---|
| Calculated formula | C20 H18 Br N O2 |
| SMILES | Brc1ccc([C@H]2[C@H](C(=O)Nc3ccccc3)C(=CC(=O)C2)C)cc1 |
| Title of publication | Asymmetric Robinson-Type Annulation Reaction between β-Ketoamides and α,β-Unsaturated Ketones. |
| Authors of publication | Huang, You-Ming; Zheng, Chang-Wu; Zhao, Gang |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 8 |
| Pages of publication | 3798 - 3805 |
| a | 5.082 ± 0.012 Å |
| b | 9.83 ± 0.02 Å |
| c | 18 ± 0.04 Å |
| α | 90° |
| β | 94.98 ± 0.05° |
| γ | 90° |
| Cell volume | 896 ± 3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1139 |
| Residual factor for significantly intense reflections | 0.0839 |
| Weighted residual factors for significantly intense reflections | 0.2333 |
| Weighted residual factors for all reflections included in the refinement | 0.2551 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1 |
| 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. |
4030891.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. |
4030891.cif |
| 138274 | 2015-06-05 | cif/ Updating files of 4030891 Original log message: Adding full bibliography for 4030891.cif. |
4030891.cif |
| 134528 | 2015-03-31 | cif/ Adding structures of 4030891 via cif-deposit CGI script. |
4030891.cif |
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Users of the data should acknowledge the original authors of the
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