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Information card for entry 7221558
Preview
| Coordinates | 7221558.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H29 N O2 S |
|---|---|
| Calculated formula | C26 H29 N O2 S |
| SMILES | S(=O)(=O)(NCC1(CCC(c2ccccc12)(C)C)c1ccccc1)c1ccc(cc1)C |
| Title of publication | On the understanding of BF3·Et2O-promoted intra- and intermolecular amination and oxygenation of unfunctionalized olefins |
| Authors of publication | Yang, Chun-Hua; Fan, Wen-Wen; Liu, Gong-Qing; Duan, Lili; Li, Lin; Li, Yue-Ming |
| Journal of publication | RSC Adv. |
| Year of publication | 2015 |
| Journal volume | 5 |
| Journal issue | 75 |
| Pages of publication | 61081 |
| a | 11.089 ± 0.002 Å |
| b | 13.375 ± 0.003 Å |
| c | 16.281 ± 0.003 Å |
| α | 80.22 ± 0.03° |
| β | 77.6 ± 0.03° |
| γ | 77.15 ± 0.03° |
| Cell volume | 2280.3 ± 0.9 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.0868 |
| Residual factor for significantly intense reflections | 0.054 |
| Weighted residual factors for significantly intense reflections | 0.1309 |
| Weighted residual factors for all reflections included in the refinement | 0.1512 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7221558.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7221558.cif |
| 152078 | 2015-07-15 | cif/ Adding structures of 7221557, 7221558 via cif-deposit CGI script. |
7221558.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.