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Information card for entry 1516459
Preview
| Coordinates | 1516459.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H21 N O2 S |
|---|---|
| Calculated formula | C19 H21 N O2 S |
| SMILES | [C@]1(C=CCCC1)(c1ccccc1)NS(=O)(=O)c1ccc(cc1)C |
| Title of publication | Rhodium-catalyzed enantioselective addition of organoaluminum reagents to N-tosyl ketimines. |
| Authors of publication | Hirner, Sebastian; Kolb, Andreas; Westmeier, Johannes; Gebhardt, Sandra; Middel, Stephen; Harms, Klaus; von Zezschwitz, Paultheo |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 11 |
| Pages of publication | 3162 - 3165 |
| a | 9.7947 ± 0.0004 Å |
| b | 9.9666 ± 0.0005 Å |
| c | 16.9986 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1659.4 ± 0.13 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 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 | 0.0268 |
| Residual factor for significantly intense reflections | 0.0252 |
| 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 | 1.103 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
1516459.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. |
1516459.cif |
| 119313 | 2014-07-05 | cif/ Updating files of 1516457, 1516458, 1516459, 1516460 Original log message: Adding full bibliography for 1516457--1516460.cif. |
1516459.cif |
| 114936 | 2014-05-30 | cif/ Adding structures of 1516457, 1516458, 1516459, 1516460 via cif-deposit CGI script. |
1516459.cif |
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Users of the data should acknowledge the original authors of the
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