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Information card for entry 1554433
Preview
| Coordinates | 1554433.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (E)-(2,2-dibenzyl-1-(2-methyl-3-tosylprop-1-en-1-yl)cyclopropyl)diphenylphosphine oxide |
|---|---|
| Formula | C40 H39 O3 P S |
| Calculated formula | C40 H39 O3 P S |
| SMILES | C1(C(C1)(/C=C(CS(=O)(=O)c1ccc(cc1)C)\C)P(=O)(c1ccccc1)c1ccccc1)(Cc1ccccc1)Cc1ccccc1 |
| Title of publication | Transition-metal-free radical cleavage of a hydrazonyl N–S bond: tosyl radical-initiated cascade C(sp3)–OAr cleavage, sulfonyl rearrangement and atropisomeric cyclopropanation |
| Authors of publication | Chen, Yao-Zhong; Liu, Teng; Zhu, Jie; Zhang, Hui; Wu, Lei |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2018 |
| Journal volume | 5 |
| Journal issue | 24 |
| Pages of publication | 3567 |
| a | 10.9576 ± 0.0005 Å |
| b | 24.0001 ± 0.0011 Å |
| c | 13.0509 ± 0.0006 Å |
| α | 90° |
| β | 94.036 ± 0.002° |
| γ | 90° |
| Cell volume | 3423.7 ± 0.3 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 | 0.0969 |
| Residual factor for significantly intense reflections | 0.0501 |
| Weighted residual factors for significantly intense reflections | 0.1136 |
| Weighted residual factors for all reflections included in the refinement | 0.1315 |
| 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 |
|---|---|---|---|
| 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. |
1554433.cif |
| 237232 | 2019-11-24 | cif/ Adding structures of 1554431, 1554432, 1554433, 1554434 via cif-deposit CGI script. |
1554433.cif |
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Users of the data should acknowledge the original authors of the
structural data.