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Information card for entry 1516458
Preview
| Coordinates | 1516458.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H21 N O2 S |
|---|---|
| Calculated formula | C15 H21 N O2 S |
| SMILES | [C@]1(C=CC[C@@H](C1)C)(C)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 | 7.6766 ± 0.0004 Å |
| b | 17.0877 ± 0.0011 Å |
| c | 22.6809 ± 0.0012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2975.2 ± 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 | 0.0406 |
| Residual factor for significantly intense reflections | 0.0309 |
| Weighted residual factors for significantly intense reflections | 0.0626 |
| Weighted residual factors for all reflections included in the refinement | 0.0639 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.859 |
| 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. |
1516458.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. |
1516458.cif |
| 132410 | 2015-02-25 | cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ | perl -ne 'print $1."\n" if /\b(\d{7})\s*$/' \ | codid2file \ | xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s*? ( \n ; \s*? \n ; | '\'' \s* '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse' |
1516458.cif |
| 119313 | 2014-07-05 | cif/ Updating files of 1516457, 1516458, 1516459, 1516460 Original log message: Adding full bibliography for 1516457--1516460.cif. |
1516458.cif |
| 114936 | 2014-05-30 | cif/ Adding structures of 1516457, 1516458, 1516459, 1516460 via cif-deposit CGI script. |
1516458.cif |
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