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Information card for entry 4514758
Preview
| Coordinates | 4514758.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H21 N O5 S |
|---|---|
| Calculated formula | C23 H21 N O5 S |
| SMILES | S(=O)(=O)(N1[C@H](c2cc(OC)ccc2)c2cc(OC)ccc2C1=O)c1ccc(C)cc1 |
| Title of publication | Catalytic Asymmetric Carbonylation of Prochiral Sulfonamides via C–H Desymmetrization |
| Authors of publication | Bai, Xing-Feng; Mu, Qiu-Chao; Xu, Zheng; Yang, Ke-Fang; Li, Li; Zheng, Zhan-Jiang; Xia, Chun-Gu; Xu, Li-Wen |
| Journal of publication | ACS Catalysis |
| Year of publication | 2019 |
| Journal volume | 9 |
| Journal issue | 2 |
| Pages of publication | 1431 |
| a | 8.9405 ± 0.0014 Å |
| b | 10.0639 ± 0.0017 Å |
| c | 23.127 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2080.9 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| 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 | 0.0622 |
| Residual factor for significantly intense reflections | 0.0416 |
| Weighted residual factors for significantly intense reflections | 0.0937 |
| Weighted residual factors for all reflections included in the refinement | 0.1034 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.953 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4514758.cif |
| 219918 | 2019-10-28 | cif/ Adding structures of 4514758 via cif-deposit CGI script. |
4514758.cif |
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Users of the data should acknowledge the original authors of the
structural data.