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Information card for entry 1554370
Preview
| Coordinates | 1554370.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H18 O4 |
|---|---|
| Calculated formula | C20 H18 O4 |
| SMILES | O=C(C)c1ccc(cc1)C(=O)/C(=C/C(=O)OCc1ccccc1)C |
| Title of publication | E-Selective N-heterocyclic carbene-catalyzed reaction of aldehydes and butadienoates: effect of water and chloroform as the proton shuttle |
| Authors of publication | Ma, Dengke; Song, Yulong; Fu, Chunling; Zhang, Fang; Guo, Yinlong; Huang, Xin; Ma, Shengming |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2018 |
| Journal volume | 5 |
| Journal issue | 17 |
| Pages of publication | 2560 |
| a | 22.7223 ± 0.0019 Å |
| b | 5.7888 ± 0.0004 Å |
| c | 25.159 ± 0.002 Å |
| α | 90° |
| β | 95.416 ± 0.008° |
| γ | 90° |
| Cell volume | 3294.5 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293.15 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0817 |
| Residual factor for significantly intense reflections | 0.0554 |
| Weighted residual factors for significantly intense reflections | 0.1329 |
| Weighted residual factors for all reflections included in the refinement | 0.1558 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| 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. |
1554370.cif |
| 237166 | 2019-11-24 | cif/ Adding structures of 1554370 via cif-deposit CGI script. |
1554370.cif |
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Users of the data should acknowledge the original authors of the
structural data.