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Information card for entry 4134196
Preview
| Coordinates | 4134196.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H23 N O5 S2 |
|---|---|
| Calculated formula | C23 H23 N O5 S2 |
| SMILES | S(=O)(=O)(c1ccccc1)[C@H](C(=O)N(C)c1ccccc1)CCS(=O)(=O)c1ccccc1 |
| Title of publication | Development of Chiral Ureates as Chiral Strong Brønsted Base Catalysts. |
| Authors of publication | Kondoh, Azusa; Ishikawa, Sho; Terada, Masahiro |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2020 |
| Journal volume | 142 |
| Journal issue | 8 |
| Pages of publication | 3724 - 3728 |
| a | 8.4797 ± 0.0014 Å |
| b | 9.7632 ± 0.0017 Å |
| c | 13.361 ± 0.002 Å |
| α | 90° |
| β | 101.819 ± 0.007° |
| γ | 90° |
| Cell volume | 1082.7 ± 0.3 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 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 | 0.0431 |
| Residual factor for significantly intense reflections | 0.0421 |
| Weighted residual factors for significantly intense reflections | 0.1074 |
| Weighted residual factors for all reflections included in the refinement | 0.1084 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4134196.cif |
| 248707 | 2020-03-04 | cif/ Updating files of 4134194, 4134195, 4134196 Original log message: Adding full bibliography for 4134194--4134196.cif. |
4134196.cif |
| 248217 | 2020-02-16 | cif/ Adding structures of 4134196 via cif-deposit CGI script. |
4134196.cif |
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Users of the data should acknowledge the original authors of the
structural data.