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Information card for entry 1554365
Preview
| Coordinates | 1554365.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C35 H32 Br N3 O3 |
|---|---|
| Calculated formula | C35 H32 Br N3 O3 |
| SMILES | Brc1c(cccc1)[C@H]1[C@@]2(C(=O)N(c3c2cccc3)C(=O)OC(C)(C)C)C(=C(C2=CC[C@H](c3ccccc3)C[C@H]12)C#N)N |
| Title of publication | Highly enantioselective desymmetrization of prochiral cyclic α,α-dicyanoalkenes via the direct vinylogous Michael/cyclization domino reaction |
| Authors of publication | Mei, Hongjiang; Lin, Lili; Shen, Bin; Liu, Xiaohua; Feng, Xiaoming |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2018 |
| Journal volume | 5 |
| Journal issue | 16 |
| Pages of publication | 2505 |
| a | 12.6497 ± 0.0005 Å |
| b | 9.0221 ± 0.0002 Å |
| c | 14.1532 ± 0.0005 Å |
| α | 90° |
| β | 113.568 ± 0.004° |
| γ | 90° |
| Cell volume | 1480.53 ± 0.1 Å3 |
| Cell temperature | 294.46 ± 0.1 K |
| Ambient diffraction temperature | 294.46 ± 0.1 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 | 0.0462 |
| Residual factor for significantly intense reflections | 0.0455 |
| Weighted residual factors for significantly intense reflections | 0.1144 |
| Weighted residual factors for all reflections included in the refinement | 0.1157 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
1554365.cif |
| 237159 | 2019-11-24 | cif/ Adding structures of 1554365 via cif-deposit CGI script. |
1554365.cif |
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Users of the data should acknowledge the original authors of the
structural data.