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Information card for entry 7117767
Preview
| Coordinates | 7117767.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C31 H25 N O2 S |
|---|---|
| Calculated formula | C31 H25 N O2 S |
| SMILES | S(=O)(=O)(c1ccc(cc1)C)N1CCc2c(c(c3ccccc3c12)c1ccccc1)c1ccccc1 |
| Title of publication | Rhodium(iii)-catalyzed oxidative bicyclization of 4-arylbut-3-yn-1-amines with internal alkynes through C-H functionalization. |
| Authors of publication | Pi, Rui; Zhou, Ming-Bo; Yang, Yuan; Gao, Cai; Song, Ren-Jie; Li, Jin-Heng |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2015 |
| Journal volume | 51 |
| Journal issue | 70 |
| Pages of publication | 13550 - 13553 |
| a | 13.1 ± 0.002 Å |
| b | 16.35 ± 0.003 Å |
| c | 13.048 ± 0.002 Å |
| α | 90° |
| β | 117.404 ± 0.002° |
| γ | 90° |
| Cell volume | 2481.1 ± 0.7 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0913 |
| Residual factor for significantly intense reflections | 0.0572 |
| Weighted residual factors for significantly intense reflections | 0.119 |
| Weighted residual factors for all reflections included in the refinement | 0.1338 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7117767.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. |
7117767.cif |
| 154899 | 2015-09-06 | cif/ Adding structures of 7117767, 7117768, 7117769 via cif-deposit CGI script. |
7117767.cif |
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Users of the data should acknowledge the original authors of the
structural data.