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Information card for entry 4031725
Preview
| Coordinates | 4031725.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H21 Cl N2 O2 S |
|---|---|
| Calculated formula | C26 H21 Cl N2 O2 S |
| SMILES | S1/C(=N\c2cc(Cl)ccc2)[C@]2(C(=O)c3ccccc3CC2)[C@@H](c2ccc(cc2)C)C\1=N\O |
| Title of publication | Enantioselective Construction of Polyfunctionalized Spiroannulated Dihydrothiophenes via a Formal Thio [3+2] Cyclization. |
| Authors of publication | Zeng, Xue-Mei; Meng, Chang-Yu; Bao, Jia-Xin; Xu, Dong-Cheng; Xie, Jian-Wu; Zhu, Wei-Dong |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 22 |
| Pages of publication | 11521 - 11528 |
| a | 10.0744 ± 0.0003 Å |
| b | 10.4491 ± 0.0003 Å |
| c | 21.6791 ± 0.0006 Å |
| α | 90° |
| β | 95.102 ± 0.002° |
| γ | 90° |
| Cell volume | 2273.08 ± 0.11 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296.15 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0487 |
| Residual factor for significantly intense reflections | 0.0393 |
| Weighted residual factors for significantly intense reflections | 0.0867 |
| Weighted residual factors for all reflections included in the refinement | 0.0924 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4031725.cif |
| 170810 | 2015-12-06 | cif/ Updating files of 4031725 Original log message: Adding full bibliography for 4031725.cif. |
4031725.cif |
| 169869 | 2015-10-30 | cif/ Adding structures of 4031725 via cif-deposit CGI script. |
4031725.cif |
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Users of the data should acknowledge the original authors of the
structural data.