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Information card for entry 1554931
Preview
| Coordinates | 1554931.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H19 N O4 S |
|---|---|
| Calculated formula | C18 H19 N O4 S |
| SMILES | S(=O)(=O)(NCC(=C\c1ccccc1)/C(=O)OC)c1ccc(cc1)C |
| Title of publication | Efficient synthesis of (E)-2-nitromethylcinnamates via phosphine-catalyzed tandem α-addition and 1,3-rearrangement |
| Authors of publication | Huang, Guofei; Ren, Xiaoyu; Jiang, Chunhui; Wu, Jia-Hong; Gao, Guowei; Wang, Tianli |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 16 |
| Pages of publication | 2872 |
| a | 17.4772 ± 0.0006 Å |
| b | 10.488 ± 0.0005 Å |
| c | 19.6463 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3601.2 ± 0.2 Å3 |
| Cell temperature | 296.8 ± 0.2 K |
| Ambient diffraction temperature | 296.8 ± 0.2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0659 |
| Residual factor for significantly intense reflections | 0.056 |
| Weighted residual factors for significantly intense reflections | 0.1629 |
| Weighted residual factors for all reflections included in the refinement | 0.1792 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.903 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
1554931.cif |
| 238217 | 2019-11-24 | cif/ Adding structures of 1554931 via cif-deposit CGI script. |
1554931.cif |
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Users of the data should acknowledge the original authors of the
structural data.