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Information card for entry 7126953
Preview
| Coordinates | 7126953.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H27 N3 O3 S |
|---|---|
| Calculated formula | C26 H27 N3 O3 S |
| SMILES | S(=O)(=O)(c1[nH]c2c(c1[C@@H](c1c(C)cccc1)/C=C/C(=O)n1nc(c(c1C)C)C)cccc2)C |
| Title of publication | Nickel(II)-catalyzed asymmetric thio-Claisen rearrangement of α-diazo pyrazoleamides with thioindoles. |
| Authors of publication | Yang, Wei; Lin, Xiaobin; Zhang, Yongyan; Cao, Weidi; Liu, Xiaohua; Feng, Xiaoming |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2020 |
| Journal volume | 56 |
| Journal issue | 69 |
| Pages of publication | 10002 - 10005 |
| a | 67.83 ± 0.1 Å |
| b | 8.284 ± 0.008 Å |
| c | 8.771 ± 0.013 Å |
| α | 90° |
| β | 90.65 ± 0.05° |
| γ | 90° |
| Cell volume | 4928 ± 11 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0587 |
| Residual factor for significantly intense reflections | 0.0437 |
| Weighted residual factors for significantly intense reflections | 0.0983 |
| Weighted residual factors for all reflections included in the refinement | 0.1072 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7126953.cif |
| 295862 | 2024-11-09 | cif/7: Fixing Z values and formulae |
7126953.cif |
| 255957 | 2020-09-06 | cif/ Updating files of 7126952, 7126953, 7126954 Original log message: Adding full bibliography for 7126952--7126954.cif. |
7126953.cif |
| 254487 | 2020-07-23 | cif/ Adding structures of 7126952, 7126953, 7126954 via cif-deposit CGI script. |
7126953.cif |
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Users of the data should acknowledge the original authors of the
structural data.