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Information card for entry 7061037
Preview
| Coordinates | 7061037.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (2'R,4'S,5'S)-1''-benzyl-4'-phenyl-5'-(trifluoromethyl)dispiro[indene-2,3'-pyrrolidine-2',3''-indoline]-1,2'',3-trione |
|---|---|
| Chemical name | 5a |
| Formula | C33 H23 F3 N2 O3 |
| Calculated formula | C33 H23 F3 N2 O3 |
| SMILES | FC(F)(F)[C@H]1N[C@]2(C3([C@@H]1c1ccccc1)C(=O)c1c(C3=O)cccc1)C(=O)N(c1c2cccc1)Cc1ccccc1.FC(F)(F)[C@@H]1N[C@@]2(C3([C@H]1c1ccccc1)C(=O)c1c(C3=O)cccc1)C(=O)N(c1c2cccc1)Cc1ccccc1 |
| 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 | 9.52763 ± 0.0001 Å |
| b | 22.8402 ± 0.0002 Å |
| c | 12.17728 ± 0.00014 Å |
| α | 90° |
| β | 95.6178 ± 0.001° |
| γ | 90° |
| Cell volume | 2637.21 ± 0.05 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Ambient diffracton pressure | 100 kPa |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0489 |
| Residual factor for significantly intense reflections | 0.0456 |
| Weighted residual factors for all reflections | 0.1231 |
| Weighted residual factors for significantly intense reflections | 0.1176 |
| Weighted residual factors for all reflections included in the refinement | 0.1231 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9972 |
| 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. |
7061037.cif |
| 270287 | 2021-11-04 | cif/ Adding structures of 7061037, 7061038, 7061039 via cif-deposit CGI script. |
7061037.cif |
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