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Information card for entry 1548657
Preview
| Coordinates | 1548657.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H17 Br N2 O2 |
|---|---|
| Calculated formula | C18 H17 Br N2 O2 |
| SMILES | Brc1ccc(cc1)CN[C@@H]1CC(=O)N(Cc2ccccc2)C1=O |
| Title of publication | Calcium(ii)-catalyzed enantioselective conjugate additions of amines. |
| Authors of publication | Uno, Brice E.; Dicken, Rachel D.; Redfern, Louis R.; Stern, Charlotte M.; Krzywicki, Greg G.; Scheidt, Karl A. |
| Journal of publication | Chemical science |
| Year of publication | 2018 |
| Journal volume | 9 |
| Journal issue | 6 |
| Pages of publication | 1634 - 1639 |
| a | 4.681 ± 0.0005 Å |
| b | 6.1091 ± 0.0007 Å |
| c | 14.2048 ± 0.0016 Å |
| α | 100.603 ± 0.008° |
| β | 92.652 ± 0.008° |
| γ | 94.55 ± 0.009° |
| Cell volume | 397.25 ± 0.08 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100.01 K |
| Number of distinct elements | 5 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0517 |
| Residual factor for significantly intense reflections | 0.0485 |
| Weighted residual factors for significantly intense reflections | 0.1197 |
| Weighted residual factors for all reflections included in the refinement | 0.1266 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.111 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1548657.cif |
| 228735 | 2019-11-17 | cif/ Updating files of 1548656, 1548657 Original log message: Adding full bibliography for 1548656--1548657.cif. |
1548657.cif |
| 205057 | 2018-01-11 | cif/ Adding structures of 1548656, 1548657 via cif-deposit CGI script. |
1548657.cif |
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Users of the data should acknowledge the original authors of the
structural data.