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Information card for entry 4103167
Preview
| Coordinates | 4103167.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (RP,RC)-1-(t-Butylmethylphosphinothioyl)-3,3-dimethylbutan-2-ol |
|---|---|
| Formula | C11 H25 O P S |
| Calculated formula | C11 H25 O P S |
| SMILES | C([C@@H](C(C)(C)C)O)[P@](C)(C(C)(C)C)=S |
| Title of publication | Synthesis of P-Stereogenic Compounds via Kinetic Deprotonation and Dynamic Thermodynamic Resolution of Phosphine Sulfides: Opposite Sense of Induction Using (-)-Sparteine |
| Authors of publication | Jonathan J. Gammon; Viktoria H. Gessner; Greg R. Barker; Johan Granander; Adrian C. Whitwood; Carsten Strohmann; Peter O'Brien; Brian Kelly |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2010 |
| Journal volume | 132 |
| Pages of publication | 13922 - 13927 |
| a | 6.2989 ± 0.0003 Å |
| b | 10.875 ± 0.0005 Å |
| c | 20.2407 ± 0.001 Å |
| α | 90° |
| β | 93.892 ± 0.001° |
| γ | 90° |
| Cell volume | 1383.3 ± 0.11 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0292 |
| Residual factor for significantly intense reflections | 0.0276 |
| Weighted residual factors for significantly intense reflections | 0.0663 |
| Weighted residual factors for all reflections included in the refinement | 0.067 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| 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 |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4103167.cif |
| 178777 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/31. |
4103167.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4103167.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4103167.cif |
| 26122 | 2011-09-19 | ../uploads/cif-deposit/cod/cif Adding structures of 4103167 via cif-deposit CGI script. |
4103167.cif |
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