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Information card for entry 4123523
Preview
| Coordinates | 4123523.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H24 N2 O6 S |
|---|---|
| Calculated formula | C22 H24 N2 O6 S |
| SMILES | S(=O)(=O)(N1CC(=C[C@@H]1CC(C)C)C(=O)OCc1ccccc1)c1ccc(N(=O)=O)cc1 |
| Title of publication | Use of a New Spirophosphine To Achieve Catalytic Enantioselective [4 + 1] Annulations of Amines with Allenes To Generate Dihydropyrroles |
| Authors of publication | Kramer, Søren; Fu, Gregory C. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Pages of publication | 150317085953008 |
| a | 7.7594 ± 0.0004 Å |
| b | 8.0085 ± 0.0004 Å |
| c | 8.9723 ± 0.0004 Å |
| α | 104.122 ± 0.003° |
| β | 93.894 ± 0.003° |
| γ | 90.639 ± 0.003° |
| Cell volume | 539.23 ± 0.05 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0513 |
| Residual factor for significantly intense reflections | 0.038 |
| Weighted residual factors for significantly intense reflections | 0.0702 |
| Weighted residual factors for all reflections included in the refinement | 0.0732 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.926 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4123523.cif |
| 179037 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/35. |
4123523.cif |
| 133998 | 2015-03-18 | cif/ Adding structures of 4123521, 4123522, 4123523, 4123524 via cif-deposit CGI script. |
4123523.cif |
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Users of the data should acknowledge the original authors of the
structural data.