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Information card for entry 1555011
Preview
| Coordinates | 1555011.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | arai20150110 |
|---|---|
| Formula | C23 H27 Br N2 O5 |
| Calculated formula | C23 H27 Br N2 O5 |
| SMILES | Brc1cc2C(C(=O)N(c2cc1)C)(NC(=O)OC(C)(C)C)OOC(c1ccccc1)(C)C |
| Title of publication | PyBidine-NiCl2-Catalyzed Asymmetric Addition of Alcohols and Peroxides to Isatin-Derived Ketimines. |
| Authors of publication | Arai, Takayoshi; Tsuchiya, Kento; Matsumura, Eri |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 10 |
| Pages of publication | 2416 - 2419 |
| a | 8.3956 ± 0.0008 Å |
| b | 11.6027 ± 0.0011 Å |
| c | 23.715 ± 0.002 Å |
| α | 90° |
| β | 91.1454 ± 0.0011° |
| γ | 90° |
| Cell volume | 2309.7 ± 0.4 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.062 |
| Residual factor for significantly intense reflections | 0.0382 |
| Weighted residual factors for significantly intense reflections | 0.0931 |
| Weighted residual factors for all reflections included in the refinement | 0.1109 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| 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. |
1555011.cif |
| 238270 | 2019-11-24 | cif/ Adding structures of 1555011 via cif-deposit CGI script. |
1555011.cif |
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Users of the data should acknowledge the original authors of the
structural data.