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Information card for entry 1555899
Preview
| Coordinates | 1555899.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C29 H21 N O3 S2 |
|---|---|
| Calculated formula | C29 H21 N O3 S2 |
| SMILES | S(C(Sc1ccccc1)(C(N1C(=O)c2c(C1=O)cccc2)c1ccccc1)C=O)c1ccccc1 |
| Title of publication | N-Heterocyclic Carbene Catalyzed Sulfenylation of α,β-Unsaturated Aldehydes. |
| Authors of publication | Dong, Yu-Ting; Jin, Quan; Zhou, Ling; Chen, Jie |
| Journal of publication | Organic letters |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 21 |
| Pages of publication | 5708 - 5711 |
| a | 9.995 ± 0.003 Å |
| b | 15.594 ± 0.005 Å |
| c | 17.952 ± 0.006 Å |
| α | 76.027 ± 0.007° |
| β | 81.673 ± 0.006° |
| γ | 77.58 ± 0.006° |
| Cell volume | 2638.9 ± 1.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.1161 |
| Residual factor for significantly intense reflections | 0.0622 |
| Weighted residual factors for significantly intense reflections | 0.143 |
| Weighted residual factors for all reflections included in the refinement | 0.1679 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 239224 (current) | 2019-11-24 | cif/ Adding structures of 1555899 via cif-deposit CGI script. |
1555899.cif |
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Users of the data should acknowledge the original authors of the
structural data.