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Information card for entry 1554994
Preview
| Coordinates | 1554994.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | CG0201 |
|---|---|
| Formula | C28 H23 N3 O4 S |
| Calculated formula | C28 H23 N3 O4 S |
| SMILES | S(=O)(=O)(N1[C@H](C(=C[C@H]1c1ccccc1)c1ncc(N(=O)=O)cc1)c1ccccc1)c1ccc(C)cc1.S(=O)(=O)(N1[C@@H](C(=C[C@@H]1c1ccccc1)c1ncc(N(=O)=O)cc1)c1ccccc1)c1ccc(C)cc1 |
| Title of publication | Phosphine-Catalyzed Aza-MBH Reactions of Vinylpyridines: Efficient and Rapid Access to 2,3,5-Triarylsubstituted 3-Pyrrolines. |
| Authors of publication | Chen, Jing; Li, Jianjun; Wang, Jiazhe; Li, Hao; Wang, Wei; Guo, Yuewei |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 9 |
| Pages of publication | 2214 - 2217 |
| a | 12.8623 ± 0.0002 Å |
| b | 11.3355 ± 0.0002 Å |
| c | 16.9579 ± 0.0003 Å |
| α | 90° |
| β | 94.493 ± 0.001° |
| γ | 90° |
| Cell volume | 2464.87 ± 0.07 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0355 |
| Residual factor for significantly intense reflections | 0.0306 |
| Weighted residual factors for significantly intense reflections | 0.0738 |
| Weighted residual factors for all reflections included in the refinement | 0.0771 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.998 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1554994.cif |
| 238258 | 2019-11-24 | cif/ Adding structures of 1554994 via cif-deposit CGI script. |
1554994.cif |
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Users of the data should acknowledge the original authors of the
structural data.