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Information card for entry 7112209
Preview
| Coordinates | 7112209.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H22 O6 S |
|---|---|
| Calculated formula | C22 H22 O6 S |
| SMILES | S1[C@H]([C@@H](C(=O)c2ccccc2)C(C(=O)OC)(C(=O)OC)[C@@H](O)C1)c1ccccc1.S1[C@@H]([C@H](C(=O)c2ccccc2)C(C(=O)OC)(C(=O)OC)[C@H](O)C1)c1ccccc1 |
| Title of publication | [3+3] Annulation of donor-acceptor cyclopropanes with mercaptoacetaldehyde: application to the synthesis of tetrasubstituted thiophenes |
| Authors of publication | Gopal Sathishkannan; Kannupal Srinivasan |
| Journal of publication | Chem.Commun. |
| Year of publication | 2014 |
| Journal volume | 50 |
| Pages of publication | 4062 |
| a | 7.107 ± 0.003 Å |
| b | 8.543 ± 0.003 Å |
| c | 34.204 ± 0.008 Å |
| α | 90° |
| β | 95.99 ± 0.02° |
| γ | 90° |
| Cell volume | 2065.4 ± 1.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.114 |
| Residual factor for significantly intense reflections | 0.0664 |
| Weighted residual factors for significantly intense reflections | 0.1251 |
| Weighted residual factors for all reflections included in the refinement | 0.142 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
Version history
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Users of the data should acknowledge the original authors of the
structural data.