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Information card for entry 4131300
Preview
| Coordinates | 4131300.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H18 O S |
|---|---|
| Calculated formula | C16 H18 O S |
| SMILES | S(=O)(c1ccccc1)c1ccc(cc1)C(C)(C)C |
| Title of publication | Palladium-Catalyzed Enantioselective Arylation of Aryl Sulfenate Anions: A Combined Experimental and Computational Study. |
| Authors of publication | Jia, Tiezheng; Zhang, Mengnan; McCollom, Samuel P.; Bellomo, Ana; Montel, Sonia; Mao, Jianyou; Dreher, Spencer D.; Welch, Christopher J.; Regalado, Erik L.; Williamson, R. Thomas; Manor, Brian C.; Tomson, Neil C.; Walsh, Patrick J. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| Journal volume | 139 |
| Journal issue | 24 |
| Pages of publication | 8337 - 8345 |
| a | 5.7924 ± 0.0003 Å |
| b | 8.1095 ± 0.0003 Å |
| c | 29.6243 ± 0.0013 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1391.56 ± 0.11 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 | 0.0267 |
| Residual factor for significantly intense reflections | 0.0264 |
| Weighted residual factors for significantly intense reflections | 0.0702 |
| Weighted residual factors for all reflections included in the refinement | 0.0704 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.154 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4131300.cif |
| 288221 | 2023-12-12 | cif/ Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9841. This change affected only the misspelt variants of the '_exptl_crystal_colour' data name. |
4131300.cif |
| 241533 | 2019-11-25 | cif/ Adding structures of 4131300 via cif-deposit CGI script. |
4131300.cif |
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Users of the data should acknowledge the original authors of the
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