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Information card for entry 7061039
Preview
| Coordinates | 7061039.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (-)-3l (major) |
|---|---|
| Chemical name | ethyl (3R,3'S,4'S,5'S)-1-benzyl-3'-cyano-2-oxo-4'-phenyl-5'-(trifluoromethyl)spiro[indoline-3,2'-pyrrolidine]-3'-carboxylate |
| Formula | C29 H24 F3 N3 O3 |
| Calculated formula | C29 H24 F3 N3 O3 |
| SMILES | FC(F)(F)[C@H]1N[C@@]2(C(=O)N(c3c2cccc3)Cc2ccccc2)[C@@]([C@@H]1c1ccccc1)(C#N)C(=O)OCC |
| Title of publication | Enantioselective organocatalytic formal [3+2]-cycloaddition of isatin-derived ketimines with benzylidenemalononitriles and benzylidineindanones |
| Authors of publication | Duffy, Conor; Roe, William E.; Harkin, Aislinn M.; McNamee, Ryan; Knipe, Peter C. |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2021 |
| Journal volume | 45 |
| Journal issue | 47 |
| Pages of publication | 22034 - 22038 |
| a | 11.8475 ± 0.00001 Å |
| b | 13.5471 ± 0.00001 Å |
| c | 15.2567 ± 0.000014 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2448.69 ± 0.004 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Ambient diffracton pressure | 100 kPa |
| 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 | 0.0258 |
| Residual factor for significantly intense reflections | 0.0255 |
| Weighted residual factors for all reflections | 0.0642 |
| Weighted residual factors for significantly intense reflections | 0.0639 |
| Weighted residual factors for all reflections included in the refinement | 0.0642 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.936 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 271855 (current) | 2022-01-06 | cif/ Updating files of 7061037, 7061038, 7061039 Original log message: Adding full bibliography for 7061037--7061039.cif. |
7061039.cif |
| 270287 | 2021-11-04 | cif/ Adding structures of 7061037, 7061038, 7061039 via cif-deposit CGI script. |
7061039.cif |
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