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Information card for entry 4514668
Preview
| Coordinates | 4514668.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C38 H27 Br3 N2 O3 |
|---|---|
| Calculated formula | C38 H27 Br3 N2 O3 |
| SMILES | Brc1ccc(C(=O)N(C[C@](c2ccccc2)(c2cn(C(=O)c3ccc(Br)cc3)c3c2cccc3)C)C(=O)c2ccc(Br)cc2)cc1 |
| Title of publication | Enantioselective Friedel‒Crafts Alkylation Reaction of Indoles with α-Trifluoromethylated β-Nitrostyrenes Catalyzed by Chiral BINOL Metal Phosphate |
| Authors of publication | Ibáñez, Ignacio; Kaneko, Mio; Kamei, Yuto; Tsutsumi, Ryosuke; Yamanaka, Masahiro; Akiyama, Takahiko |
| Journal of publication | ACS Catalysis |
| Year of publication | 2019 |
| Journal volume | 9 |
| Journal issue | 8 |
| Pages of publication | 6903 |
| a | 6.8271 ± 0.001 Å |
| b | 16.06 ± 0.002 Å |
| c | 29.396 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3223.1 ± 0.8 Å3 |
| Cell temperature | 123 K |
| Ambient diffraction temperature | 123 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0745 |
| Residual factor for significantly intense reflections | 0.049 |
| Weighted residual factors for significantly intense reflections | 0.1245 |
| Weighted residual factors for all reflections included in the refinement | 0.1481 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.816 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 219847 (current) | 2019-10-28 | cif/ Adding structures of 4514668 via cif-deposit CGI script. |
4514668.cif |
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Users of the data should acknowledge the original authors of the
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