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Information card for entry 4127210
Preview
| Coordinates | 4127210.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C42 H50 Cl F4 N4 O P |
|---|---|
| Calculated formula | C42 H50 Cl F4 N4 O P |
| SMILES | [P+]12(NC([C@H](C3CCCCC3)N2C)(c2ccc(F)cc2)c2ccc(F)cc2)NC([C@@H](N1C)C1CCCCC1)(c1ccc(F)cc1)c1ccc(F)cc1.[Cl-].O |
| 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 | 11.7197 ± 0.001 Å |
| b | 14.6076 ± 0.0015 Å |
| c | 23.389 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4004.1 ± 0.7 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0289 |
| Residual factor for significantly intense reflections | 0.0263 |
| Weighted residual factors for significantly intense reflections | 0.0665 |
| Weighted residual factors for all reflections included in the refinement | 0.0686 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 206930 (current) | 2018-03-14 | cif/ Adding structures of 4127210 via cif-deposit CGI script. |
4127210.cif |
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