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Information card for entry 1548606
Preview
| Coordinates | 1548606.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H18 O5 S |
|---|---|
| Calculated formula | C18 H18 O5 S |
| SMILES | s1c2C(=CC(Oc2c2c1ccc(c2)C)(C(=O)OCC)C)C(=O)OC |
| Title of publication | Solvent-Controlled Switchable Domino Reactions of MBH Carbonate: Synthesis of Benzothiophene Fused α-Pyran, 2,3-Dihydrooxepine, and Oxatricyclodecene Derivatives. |
| Authors of publication | Jia, Jiru; Yu, Aimin; Ma, Shanshan; Zhang, Youquan; Li, Ke; Meng, Xiangtai |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 22 |
| Pages of publication | 6084 - 6087 |
| a | 9.1078 ± 0.0009 Å |
| b | 9.1877 ± 0.0009 Å |
| c | 11.146 ± 0.0011 Å |
| α | 81.945 ± 0.003° |
| β | 68.341 ± 0.003° |
| γ | 81.982 ± 0.003° |
| Cell volume | 854.38 ± 0.15 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296.15 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0806 |
| Residual factor for significantly intense reflections | 0.0502 |
| Weighted residual factors for significantly intense reflections | 0.132 |
| Weighted residual factors for all reflections included in the refinement | 0.1508 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.985 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1548606.cif |
| 204774 | 2018-01-06 | cif/ Adding structures of 1548606 via cif-deposit CGI script. |
1548606.cif |
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Users of the data should acknowledge the original authors of the
structural data.