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Information card for entry 7127896
Preview
| Coordinates | 7127896.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H16 N2 O5 S |
|---|---|
| Calculated formula | C18 H16 N2 O5 S |
| SMILES | S(=O)(=O)(N1C(=C)[C@@H]2O[C@@]2(C1)c1ccc(N(=O)=O)cc1)c1ccc(cc1)C.S(=O)(=O)(N1C(=C)[C@H]2O[C@]2(C1)c1ccc(N(=O)=O)cc1)c1ccc(cc1)C |
| Title of publication | The reaction of prop-2-ynylsulfonium salts and sulfonyl-protected β-amino ketones to epoxide-fused 2-methylenepyrrolidines and S-containing pyrroles. |
| Authors of publication | Jia, Tingting; Zeng, Gongruixue; Zhang, Chong; Zeng, Linghui; Zheng, Wenya; Li, Siyao; Wu, Keyi; Shao, Jiaan; Zhang, Jiankang; Zhu, Huajian |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2021 |
| Journal volume | 57 |
| Journal issue | 21 |
| Pages of publication | 2657 - 2660 |
| a | 8.243 ± 0.0002 Å |
| b | 28.1258 ± 0.0008 Å |
| c | 7.5353 ± 0.0002 Å |
| α | 90° |
| β | 105.165 ± 0.001° |
| γ | 90° |
| Cell volume | 1686.15 ± 0.08 Å3 |
| Cell temperature | 170 ± 2 K |
| Ambient diffraction temperature | 170 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0393 |
| Residual factor for significantly intense reflections | 0.0367 |
| Weighted residual factors for significantly intense reflections | 0.0936 |
| Weighted residual factors for all reflections included in the refinement | 0.0962 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| 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. |
7127896.cif |
| 263658 | 2021-04-05 | cif/ Updating files of 7127896, 7127897 Original log message: Adding full bibliography for 7127896--7127897.cif. |
7127896.cif |
| 261775 | 2021-02-05 | cif/ Adding structures of 7127896, 7127897 via cif-deposit CGI script. |
7127896.cif |
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