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Information card for entry 4108883
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| Coordinates | 4108883.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (+)-(S)-(E)-1-(2-(methylthio)phenyl)-2-styrylhexan-1-one |
|---|---|
| Formula | C21 H24 O S |
| Calculated formula | C21 H24 O S |
| SMILES | O=C(c1ccccc1SC)[C@H](/C=C/c1ccccc1)CCCC |
| Title of publication | Catalytic Enantioselective Intermolecular Hydroacylation: Rhodium-Catalyzed Combination of β-S-Aldehydes and 1,3-Disubstituted Allenes |
| Authors of publication | James D. Osborne; Helen E. Randell-Sly; Gordon S. Currie; Andrew R. Cowley; Michael C. Willis |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2008 |
| Journal volume | 130 |
| Pages of publication | 17232 - 17233 |
| a | 9.0431 ± 0.0002 Å |
| b | 9.3052 ± 0.0002 Å |
| c | 21.7992 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1834.36 ± 0.06 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Sample thermal history | The material was crystallised at ambient temperature. A suitable crystal was cooled rapidly to 150K for single-crystal X-ray diffraction analysis. |
| Number of distinct elements | 4 |
| 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 | 0.0339 |
| Residual factor for significantly intense reflections | 0.03 |
| Weighted residual factors for all reflections | 0.0387 |
| Weighted residual factors for significantly intense reflections | 0.0348 |
| Weighted residual factors for all reflections included in the refinement | 0.0348 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0792 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4108883.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4108883.cif |
| 57309 | 2012-05-18 | cif/ Adding structures of 4108883 via cif-deposit CGI script. |
4108883.cif |
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Users of the data should acknowledge the original authors of the
structural data.