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Information card for entry 1555040
Preview
| Coordinates | 1555040.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H25 N O9 S |
|---|---|
| Calculated formula | C23 H25 N O9 S |
| SMILES | S(=O)(=O)(N[C@@H]1[C@H](c2cc(OC)c(OC)cc2C1=O)C(C(=O)OC)C(=O)OC)c1ccc(C)cc1.S(=O)(=O)(N[C@H]1[C@@H](c2cc(OC)c(OC)cc2C1=O)C(C(=O)OC)C(=O)OC)c1ccc(C)cc1 |
| Title of publication | Diastereoselective access to 2-aminoindanones via the rhodium(ii)-catalyzed tandem reaction involving O–H insertion and Michael addition |
| Authors of publication | Xing, Siyang; Xia, Hanyu; Wang, Xin; Wu, Die; Xu, Xinrui; Su, Yunran; Wang, Kui; Zhu, Bolin; Guo, Junshuo |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 17 |
| Pages of publication | 3121 |
| a | 9.3448 ± 0.0005 Å |
| b | 11.2047 ± 0.0008 Å |
| c | 12.9889 ± 0.0008 Å |
| α | 106.439 ± 0.006° |
| β | 97.223 ± 0.005° |
| γ | 112.631 ± 0.006° |
| Cell volume | 1160.92 ± 0.15 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0626 |
| Residual factor for significantly intense reflections | 0.0482 |
| Weighted residual factors for significantly intense reflections | 0.114 |
| Weighted residual factors for all reflections included in the refinement | 0.1288 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1555040.cif |
| 238288 | 2019-11-24 | cif/ Adding structures of 1555040 via cif-deposit CGI script. |
1555040.cif |
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Users of the data should acknowledge the original authors of the
structural data.