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Information card for entry 4514917
Preview
| Coordinates | 4514917.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H16 N2 O2 Se |
|---|---|
| Calculated formula | C15 H16 N2 O2 Se |
| SMILES | [Se]=C1N/C(=C\c2ccc(cc2)OCC)C(=O)N1C1CC1 |
| Title of publication | Copper-Promoted C-Se Cross-Coupling of 2-Selenohydantoins with Arylboronic Acids in an Open Flask. |
| Authors of publication | Vyhivskyi, Oleksandr; Dlin, Egor A.; Finko, Alexander V.; Stepanova, Saiyyna P.; Ivanenkov, Yan A.; Skvortsov, Dmitry A.; Mironov, Andrei V.; Zyk, Nikolay V.; Majouga, Alexander G.; Beloglazkina, Elena K. |
| Journal of publication | ACS combinatorial science |
| Year of publication | 2019 |
| Journal volume | 21 |
| Journal issue | 6 |
| Pages of publication | 456 - 464 |
| a | 5.7091 ± 0.0002 Å |
| b | 11.1223 ± 0.0004 Å |
| c | 12.4991 ± 0.0005 Å |
| α | 105.121 ± 0.003° |
| β | 101.686 ± 0.003° |
| γ | 98.661 ± 0.003° |
| Cell volume | 732.73 ± 0.05 Å3 |
| Cell temperature | 295 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0418 |
| Residual factor for significantly intense reflections | 0.0347 |
| Weighted residual factors for significantly intense reflections | 0.049 |
| Weighted residual factors for all reflections included in the refinement | 0.051 |
| Goodness-of-fit parameter for significantly intense reflections | 1.13 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4514917.cif |
| 220078 | 2019-10-28 | cif/ Adding structures of 4514917 via cif-deposit CGI script. |
4514917.cif |
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Users of the data should acknowledge the original authors of the
structural data.