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Information card for entry 4030837
Preview
| Coordinates | 4030837.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H23 N O5 S |
|---|---|
| Calculated formula | C15 H23 N O5 S |
| SMILES | N(C(=O)Oc1c(OC)cccc1[C@@H](S(=O)(=O)C)C)(CC)CC |
| Title of publication | Highly Enantioselective (-)-Sparteine-Mediated Lateral Metalation-Functionalization of Remote Silyl Protected ortho-Ethyl N,N-Dialkyl Aryl O-Carbamates. |
| Authors of publication | Fässler, Jürg; McCubbin, J. Adam; Roglans, Anna; Kimachi, Tetsutaro; Hollett, Joshua W.; Kunz, Roland W.; Tinkl, Michael; Zhang, Yousheng; Wang, Ruiyao; Campbell, Michael; Snieckus, Victor |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 7 |
| Pages of publication | 3368 |
| a | 20.529 ± 0.018 Å |
| b | 6.669 ± 0.006 Å |
| c | 12.889 ± 0.011 Å |
| α | 90° |
| β | 95.761 ± 0.013° |
| γ | 90° |
| Cell volume | 1756 ± 3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.1072 |
| Residual factor for significantly intense reflections | 0.0407 |
| Weighted residual factors for significantly intense reflections | 0.0661 |
| Weighted residual factors for all reflections included in the refinement | 0.0744 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.778 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4030837.cif |
| 178487 | 2016-03-21 | cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/08. |
4030837.cif |
| 134823 | 2015-04-04 | cif/ Updating files of 4030837, 4030838, 4030839 Original log message: Adding full bibliography for 4030837--4030839.cif. |
4030837.cif |
| 134217 | 2015-03-21 | cif/ Adding structures of 4030837, 4030838, 4030839 via cif-deposit CGI script. |
4030837.cif |
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Users of the data should acknowledge the original authors of the
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