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Information card for entry 7157360
Preview
| Coordinates | 7157360.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H23 N3 O3 S |
|---|---|
| Calculated formula | C25 H23 N3 O3 S |
| SMILES | c1cccc2c1C1(C(=O)N2CC)CC(c2ccccc2)=NN1S(=O)(=O)c1ccc(cc1)C |
| Title of publication | [4 + 1] annulation reaction of cyclic pyridinium ylides with in situ generated azoalkenes for the construction of spirocyclic skeletons. |
| Authors of publication | Quan, Bao-Xue; Zhuo, Jun-Rui; Zhao, Jian-Qiang; Zhang, Ming-Liang; Zhou, Ming-Qiang; Zhang, Xiao-Mei; Yuan, Wei-Cheng |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2020 |
| Journal volume | 18 |
| Journal issue | 10 |
| Pages of publication | 1886 - 1891 |
| a | 8.377 ± 0.0005 Å |
| b | 23.6227 ± 0.0013 Å |
| c | 12.1418 ± 0.0007 Å |
| α | 90° |
| β | 109.819 ± 0.007° |
| γ | 90° |
| Cell volume | 2260.4 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0599 |
| Residual factor for significantly intense reflections | 0.0453 |
| Weighted residual factors for significantly intense reflections | 0.1112 |
| Weighted residual factors for all reflections included in the refinement | 0.1235 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7157360.cif |
| 250362 | 2020-04-05 | cif/ Updating files of 7157360, 7157361 Original log message: Adding full bibliography for 7157360--7157361.cif. |
7157360.cif |
| 248362 | 2020-02-21 | cif/ Adding structures of 7157360, 7157361 via cif-deposit CGI script. |
7157360.cif |
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Users of the data should acknowledge the original authors of the
structural data.