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Information card for entry 4120164
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| Coordinates | 4120164.cif |
|---|---|
| Structure factors | 4120164.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H18 O3 S |
|---|---|
| Calculated formula | C19 H18 O3 S |
| Title of publication | Construction of Vicinal Tertiary and All-Carbon Quaternary Stereocenters via Ir-Catalyzed Regio-, Diastereo-, and Enantioselective Allylic Alkylation and Applications in Sequential Pd Catalysis |
| Authors of publication | Wen-Bo Liu; Corey M. Reeves; Scott C. Virgil; Brian M. Stoltz |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2013 |
| Journal volume | 135 |
| Pages of publication | 10626 - 10629 |
| a | 8.4853 ± 0.0003 Å |
| b | 10.8613 ± 0.0004 Å |
| c | 17.6979 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1631.06 ± 0.1 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| 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 | 0.0694 |
| Residual factor for significantly intense reflections | 0.0483 |
| Weighted residual factors for significantly intense reflections | 0.0806 |
| Weighted residual factors for all reflections included in the refinement | 0.0846 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.546 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4120164.cif 4120164.hkl |
| 181930 | 2016-04-07 | hkl/4/ (antanas@echidna.ibt.lt) Adding svn headers to multiple entries in subrange 4/12. |
4120164.cif 4120164.hkl |
| 180708 | 2016-04-02 | hkl/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4120164.cif 4120164.hkl |
| 178978 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/01. |
4120164.cif 4120164.hkl |
| 105806 | 2014-03-13 | cif/ hkl/ Adding structures of 4120164 via cif-deposit CGI script. |
4120164.cif 4120164.hkl |
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Users of the data should acknowledge the original authors of the
structural data.