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Information card for entry 4103165
Preview
| Coordinates | 4103165.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H25 O P S |
|---|---|
| Calculated formula | C19 H25 O P S |
| SMILES | OC(C[P@](C)(C(C)(C)C)=S)(c1ccccc1)c1ccccc1 |
| 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 | 6.5667 ± 0.0006 Å |
| b | 15.2297 ± 0.0014 Å |
| c | 18.5936 ± 0.0018 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1859.5 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0374 |
| Residual factor for significantly intense reflections | 0.035 |
| Weighted residual factors for significantly intense reflections | 0.0918 |
| Weighted residual factors for all reflections included in the refinement | 0.094 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| 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. |
4103165.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. |
4103165.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4103165.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4103165.cif |
| 26120 | 2011-09-19 | ../uploads/cif-deposit/cod/cif Adding structures of 4103165 via cif-deposit CGI script. |
4103165.cif |
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Users of the data should acknowledge the original authors of the
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