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Information card for entry 7234858
Preview
| Coordinates | 7234858.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H26 N2 O S |
|---|---|
| Calculated formula | C28 H26 N2 O S |
| Title of publication | Combined inorganic base promoted N-addition/[2,3]-sigmatropic rearrangement to construct homoallyl sulfur-containing pyrazolones |
| Authors of publication | Shen, Shou-Jie; Du, Xiao-Li; Xu, Xiao-Li; Wu, Yue-Hua; Zhao, Ming-gang; Liang, Jin-Yan |
| Journal of publication | RSC Advances |
| Year of publication | 2019 |
| Journal volume | 9 |
| Journal issue | 60 |
| Pages of publication | 34912 |
| a | 12.3067 ± 0.0003 Å |
| b | 18.4393 ± 0.0004 Å |
| c | 21.0597 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4779.01 ± 0.19 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0927 |
| Residual factor for significantly intense reflections | 0.0669 |
| Weighted residual factors for significantly intense reflections | 0.186 |
| Weighted residual factors for all reflections included in the refinement | 0.206 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.71 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7234858.cif |
| 220531 | 2019-10-30 | cif/ Adding structures of 7234858 via cif-deposit CGI script. |
7234858.cif |
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Users of the data should acknowledge the original authors of the
structural data.