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Information card for entry 1518276
Preview
| Coordinates | 1518276.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H14 O4 S |
|---|---|
| Calculated formula | C12 H14 O4 S |
| SMILES | S1(=O)(=O)[C@H](C(=O)OC)[C@@H](c2ccccc2)CC1 |
| Title of publication | Stereoselective Radical C-H Alkylation with Acceptor/Acceptor-Substituted Diazo Reagents via Co(II)-Based Metalloradical Catalysis. |
| Authors of publication | Cui, Xin; Xu, Xue; Jin, Li-Mei; Wojtas, Lukasz; Zhang, X. Peter |
| Journal of publication | Chemical science (Royal Society of Chemistry : 2010) |
| Year of publication | 2015 |
| Journal volume | 6 |
| Journal issue | 2 |
| Pages of publication | 1219 - 1224 |
| a | 6.7037 ± 0.0001 Å |
| b | 10.0938 ± 0.0002 Å |
| c | 9.5452 ± 0.0002 Å |
| α | 90° |
| β | 108.132 ± 0.001° |
| γ | 90° |
| Cell volume | 613.81 ± 0.02 Å3 |
| Cell temperature | 203 ± 2 K |
| Ambient diffraction temperature | 203 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0341 |
| Residual factor for significantly intense reflections | 0.0324 |
| Weighted residual factors for significantly intense reflections | 0.0785 |
| Weighted residual factors for all reflections included in the refinement | 0.0796 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1518276.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1518276.cif |
| 133095 | 2015-03-06 | cif/ Updating files of 1518275, 1518276, 1518277 Original log message: Adding full bibliography for 1518275--1518277.cif. |
1518276.cif |
| 127528 | 2014-11-20 | cif/ Adding structures of 1518275, 1518276, 1518277 via cif-deposit CGI script. |
1518276.cif |
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Users of the data should acknowledge the original authors of the
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