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Information card for entry 1558966
Preview
| Coordinates | 1558966.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H12 O2 S |
|---|---|
| Calculated formula | C14 H14 O2 S |
| SMILES | S1(=O)Cc2ccccc2c2ccccc2C1.O |
| Title of publication | Lewis Acid-Assisted Ir(III) Reductive Elimination Enables Construction of Seven-Membered-Ring Sulfoxides |
| Authors of publication | He, Chuan; Yang, Wu; Li, Yingzi; Zhu, Jiefeng; Liu, Wentan; Ke, Jie |
| Journal of publication | Chemical Science |
| Year of publication | 2020 |
| a | 14.114 ± 0.0012 Å |
| b | 5.0373 ± 0.0004 Å |
| c | 17.2267 ± 0.0015 Å |
| α | 90° |
| β | 98.575 ± 0.003° |
| γ | 90° |
| Cell volume | 1211.07 ± 0.18 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0839 |
| Residual factor for significantly intense reflections | 0.0586 |
| Weighted residual factors for significantly intense reflections | 0.1494 |
| Weighted residual factors for all reflections included in the refinement | 0.1641 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| 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 |
|---|---|---|---|
| 255884 (current) | 2020-09-04 | cif/ Adding structures of 1558966, 1558967, 1558968, 1558969, 1558970, 1558971, 1558972, 1558973 via cif-deposit CGI script. |
1558966.cif |
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Users of the data should acknowledge the original authors of the
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