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Information card for entry 4035833
Preview
| Coordinates | 4035833.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H18 O4 S |
|---|---|
| Calculated formula | C17 H18 O4 S |
| SMILES | S(=O)(=O)([C@@H]1[C@@H](Oc2ccccc2[C@@H]1O)C)c1ccc(C)cc1.S(=O)(=O)([C@H]1[C@H](Oc2ccccc2[C@H]1O)C)c1ccc(C)cc1 |
| Title of publication | Stereocontrolled Synthesis of 3-Sulfonyl Chroman-4-ols. |
| Authors of publication | Chang, Meng-Yang; Tsai, Yu-Lin |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2018 |
| Journal volume | 83 |
| Journal issue | 12 |
| Pages of publication | 6798 - 6804 |
| a | 15.4645 ± 0.0014 Å |
| b | 18.338 ± 0.0016 Å |
| c | 5.4053 ± 0.0004 Å |
| α | 90° |
| β | 93.229 ± 0.003° |
| γ | 90° |
| Cell volume | 1530.4 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0716 |
| Residual factor for significantly intense reflections | 0.0632 |
| Weighted residual factors for significantly intense reflections | 0.1514 |
| Weighted residual factors for all reflections included in the refinement | 0.1573 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.136 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 227255 (current) | 2019-11-11 | cif/ Adding structures of 4035832, 4035833 via cif-deposit CGI script. |
4035833.cif |
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Users of the data should acknowledge the original authors of the
structural data.