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Information card for entry 4134573
Preview
| Coordinates | 4134573.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C36 H42 N2 O5 S |
|---|---|
| Calculated formula | C36 H42 N2 O5 S |
| SMILES | Cc1ccc(cc1)S(=O)(=O)n1c(c2ccccc2)c2c3c1ccc(c3)CN(C(=O)OC(C)(C)C)C(=O)CCCCCCCC2 |
| Title of publication | Hydroxylamines as Bifunctional Single-Nitrogen Sources for the Rapid Assembly of Diverse Tricyclic Indole Scaffolds. |
| Authors of publication | Fan, Liangxin; Hao, Jiamao; Yu, Jingxun; Ma, Xiaojun; Liu, Jingjing; Luan, Xinjun |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2020 |
| a | 10.755 ± 0.003 Å |
| b | 13.715 ± 0.004 Å |
| c | 11.281 ± 0.003 Å |
| α | 90° |
| β | 100.786 ± 0.004° |
| γ | 90° |
| Cell volume | 1634.6 ± 0.8 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.055 |
| Residual factor for significantly intense reflections | 0.0441 |
| Weighted residual factors for significantly intense reflections | 0.1248 |
| Weighted residual factors for all reflections included in the refinement | 0.1417 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71073 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. |
4134573.cif |
| 249794 | 2020-03-28 | cif/ Adding structures of 4134573 via cif-deposit CGI script. |
4134573.cif |
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Users of the data should acknowledge the original authors of the
structural data.