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Information card for entry 4127209
Preview
| Coordinates | 4127209.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H18 O4 S |
|---|---|
| Calculated formula | C18 H18 O4 S |
| SMILES | S(C(=O)[C@](O)([C@@H](OC(=O)C)c1ccccc1)C)c1ccccc1 |
| Title of publication | Catalyst-Directed Guidance of Sulfur-Substituted Enediolates to Stereoselective Carbon-Carbon Bond Formation with Aldehydes. |
| Authors of publication | Uraguchi, Daisuke; Yamada, Kohei; Sato, Makoto; Ooi, Takashi |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2018 |
| a | 7.5795 ± 0.0014 Å |
| b | 5.7344 ± 0.0012 Å |
| c | 18.702 ± 0.004 Å |
| α | 90° |
| β | 92.404 ± 0.003° |
| γ | 90° |
| Cell volume | 812.1 ± 0.3 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0204 |
| Residual factor for significantly intense reflections | 0.0201 |
| Weighted residual factors for significantly intense reflections | 0.0547 |
| Weighted residual factors for all reflections included in the refinement | 0.0549 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.094 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 206929 (current) | 2018-03-14 | cif/ Adding structures of 4127209 via cif-deposit CGI script. |
4127209.cif |
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Users of the data should acknowledge the original authors of the
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