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Information card for entry 4122018
Preview
| Coordinates | 4122018.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H27 N O2 S2 |
|---|---|
| Calculated formula | C25 H27 N O2 S2 |
| SMILES | S(=O)(=O)(N1[C@H]([C@H](Sc2ccccc2)CCCC1)c1ccccc1)c1ccc(cc1)C |
| Title of publication | Lewis base catalyzed, enantioselective, intramolecular sulfenoamination of olefins. |
| Authors of publication | Denmark, Scott E.; Chi, Hyung Min |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Journal volume | 136 |
| Journal issue | 25 |
| Pages of publication | 8915 - 8918 |
| a | 6.0841 ± 0.0005 Å |
| b | 15.6924 ± 0.0012 Å |
| c | 22.5997 ± 0.0018 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2157.7 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0272 |
| Residual factor for significantly intense reflections | 0.0253 |
| Weighted residual factors for significantly intense reflections | 0.0625 |
| Weighted residual factors for all reflections included in the refinement | 0.0634 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| 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. |
4122018.cif |
| 179022 | 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 4/12/20. |
4122018.cif |
| 119132 | 2014-07-05 | cif/ Updating files of 4122018 Original log message: Adding full bibliography for 4122018.cif. |
4122018.cif |
| 116893 | 2014-06-14 | cif/ Adding structures of 4122018 via cif-deposit CGI script. |
4122018.cif |
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Users of the data should acknowledge the original authors of the
structural data.