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Information card for entry 1529402
Preview
| Coordinates | 1529402.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | wd154 |
|---|---|
| Formula | C19 H20 Br N O |
| Calculated formula | C19 H20 Br N O |
| SMILES | Brc1ccc(C(=O)NC[C@@H]2[C@H](c3ccccc3)CCC2)cc1 |
| Title of publication | Cycloalkene Carbonitriles in Rhodium-Catalyzed 1,4-Addition and Formal Synthesis of Vabicaserin. |
| Authors of publication | Dziechciejewski, Wojciech J.; Weber, Regina; Sowada, Oliver; Boysen, Mike M. K. |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 17 |
| Pages of publication | 4132 - 4135 |
| a | 5.225 ± 0.0004 Å |
| b | 13.44 ± 0.0011 Å |
| c | 11.8487 ± 0.001 Å |
| α | 90° |
| β | 90.133 ± 0.002° |
| γ | 90° |
| Cell volume | 832.06 ± 0.12 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 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 | 0.0485 |
| Residual factor for significantly intense reflections | 0.0464 |
| Weighted residual factors for significantly intense reflections | 0.1197 |
| Weighted residual factors for all reflections included in the refinement | 0.1215 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301777 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure. |
1529402.cif |
| 154795 | 2015-09-06 | cif/ Updating files of 1529402 Original log message: Adding full bibliography for 1529402.cif. |
1529402.cif |
| 153480 | 2015-08-18 | cif/ Adding structures of 1529402 via cif-deposit CGI script. |
1529402.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.