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Information card for entry 4034767
Preview
| Coordinates | 4034767.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H12 O S2 |
|---|---|
| Calculated formula | C15 H12 O S2 |
| SMILES | S1c2ccccc2SC(CC1=O)c1ccccc1 |
| Title of publication | [3 + 4] Annulation of Bromoenals and 1,2-Benzenedithiol: Base-Promoted [2 + 4] Reaction and N-Heterocyclic Carbene-Catalyzed Ring-Expansion. |
| Authors of publication | Xia, Fei; Chen, Xiang-Yu; Ye, Song |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2018 |
| Journal volume | 83 |
| Journal issue | 24 |
| Pages of publication | 15178 - 15185 |
| a | 13.762 ± 0.003 Å |
| b | 5.5167 ± 0.0011 Å |
| c | 17.167 ± 0.003 Å |
| α | 90° |
| β | 101.75 ± 0.03° |
| γ | 90° |
| Cell volume | 1276 ± 0.5 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0514 |
| Residual factor for significantly intense reflections | 0.0471 |
| Weighted residual factors for significantly intense reflections | 0.0934 |
| Weighted residual factors for all reflections included in the refinement | 0.0959 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.118 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 226290 (current) | 2019-11-11 | cif/ Adding structures of 4034767 via cif-deposit CGI script. |
4034767.cif |
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Users of the data should acknowledge the original authors of the
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