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Information card for entry 7126954
Preview
| Coordinates | 7126954.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H27 N3 O2 S |
|---|---|
| Calculated formula | C26 H27 N3 O2 S |
| SMILES | S(=O)(C)c1[nH]c2c(c1[C@H](/C=C/C(=O)n1nc(c(c1C)C)C)c1c(cccc1)C)cccc2 |
| 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 | 12.795 ± 0.0004 Å |
| b | 7.636 ± 0.0002 Å |
| c | 13.0428 ± 0.0004 Å |
| α | 90° |
| β | 114.686 ± 0.001° |
| γ | 90° |
| Cell volume | 1157.86 ± 0.06 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0266 |
| Residual factor for significantly intense reflections | 0.026 |
| Weighted residual factors for significantly intense reflections | 0.0687 |
| Weighted residual factors for all reflections included in the refinement | 0.0693 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
7126954.cif |
| 255957 | 2020-09-06 | cif/ Updating files of 7126952, 7126953, 7126954 Original log message: Adding full bibliography for 7126952--7126954.cif. |
7126954.cif |
| 254487 | 2020-07-23 | cif/ Adding structures of 7126952, 7126953, 7126954 via cif-deposit CGI script. |
7126954.cif |
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Users of the data should acknowledge the original authors of the
structural data.