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Information card for entry 7159114
Preview
| Coordinates | 7159114.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C48 H44 O6 S2 |
|---|---|
| Calculated formula | C48 H44 O6 S2 |
| SMILES | S(=O)(=O)(/C1=C(/OCc2ccccc2CO/C(=C(/S(=O)(=O)c2ccc(cc2)C)Cc2c(C1)cccc2)c1ccc(cc1)C)c1ccc(cc1)C)c1ccc(cc1)C |
| Title of publication | Tandem <i>C</i>- and <i>O</i>-alkylative annulation of β-ketosulfones with 1,2-bisbromomethyl arenes: one-pot construction of sulfonyl indanes and dioxadibenzofused macrocycles. |
| Authors of publication | Hsueh, Nai-Chen; Chen, Kuan-Ting; Chang, Meng-Yang |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2023 |
| Journal volume | 21 |
| Journal issue | 7 |
| Pages of publication | 1487 - 1500 |
| a | 14.1278 ± 0.0003 Å |
| b | 16.6555 ± 0.0003 Å |
| c | 17.1139 ± 0.0003 Å |
| α | 85.246 ± 0.002° |
| β | 87.858 ± 0.002° |
| γ | 74.443 ± 0.002° |
| Cell volume | 3865.64 ± 0.13 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 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 | 0.0779 |
| Residual factor for significantly intense reflections | 0.0579 |
| Weighted residual factors for significantly intense reflections | 0.1527 |
| Weighted residual factors for all reflections included in the refinement | 0.163 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 297561 (current) | 2025-02-01 | cif/7 Fixing Z values and formulae |
7159114.cif |
| 281589 | 2023-03-04 | cif/ Updating files of 7159105, 7159106, 7159107, 7159108, 7159109, 7159110, 7159111, 7159112, 7159113, 7159114 Original log message: Adding full bibliography for 7159105--7159114.cif. |
7159114.cif |
| 280484 | 2023-01-21 | cif/ Adding structures of 7159105, 7159106, 7159107, 7159108, 7159109, 7159110, 7159111, 7159112, 7159113, 7159114 via cif-deposit CGI script. |
7159114.cif |
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Users of the data should acknowledge the original authors of the
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