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Information card for entry 4035852
Preview
| Coordinates | 4035852.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H12 Br N2 O3 |
|---|---|
| Calculated formula | C16 H12 Br N2 O3 |
| SMILES | Brc1ccc([C@H](CN(=O)=O)c2ccc3[nH]ccc3c2O)cc1 |
| Title of publication | Enantioselective Synthesis of 2-Amino-1,1-diarylalkanes Bearing a Carbocyclic Ring Substituted Indole through Asymmetric Catalytic Reaction of Hydroxyindoles with Nitroalkenes. |
| Authors of publication | Vila, Carlos; Rostoll-Berenguer, Jaume; Sánchez-García, Rubén; Blay, Gonzalo; Fernández, Isabel; Muñoz, M Carmen; Pedro, José R |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2018 |
| Journal volume | 83 |
| Journal issue | 12 |
| Pages of publication | 6397 - 6407 |
| a | 8.2991 ± 0.0003 Å |
| b | 5.68602 ± 0.00017 Å |
| c | 15.9291 ± 0.0004 Å |
| α | 90° |
| β | 103.299 ± 0.003° |
| γ | 90° |
| Cell volume | 731.52 ± 0.04 Å3 |
| Cell temperature | 200 ± 1 K |
| Ambient diffraction temperature | 200 ± 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 | 0.0622 |
| Residual factor for significantly intense reflections | 0.0414 |
| Weighted residual factors for significantly intense reflections | 0.0705 |
| Weighted residual factors for all reflections included in the refinement | 0.0802 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.985 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 227264 (current) | 2019-11-11 | cif/ Adding structures of 4035852 via cif-deposit CGI script. |
4035852.cif |
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Users of the data should acknowledge the original authors of the
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