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Information card for entry 4118513
Preview
| Coordinates | 4118513.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H15 Cl3 N2 O4 S |
|---|---|
| Calculated formula | C14 H15 Cl3 N2 O4 S |
| SMILES | ClC(Cl)(Cl)COS(=O)(=O)N[C@@H]1c2cc(OC)ccc2C[C@H](C1)C#N.ClC(Cl)(Cl)COS(=O)(=O)N[C@H]1c2cc(OC)ccc2C[C@@H](C1)C#N |
| Title of publication | Diastereotopos-Differentiation in the Rh-Catalyzed Amination of Benzylic Methylene Groups in the α-Position to a Stereogenic Center |
| Authors of publication | Anike Nörder; Sarah A. Warren; Eberhardt Herdtweck; Stefan M. Huber; Thorsten Bach |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2012 |
| Journal volume | 134 |
| Pages of publication | 13524 - 13531 |
| a | 10.2165 ± 0.0003 Å |
| b | 18.274 ± 0.0006 Å |
| c | 10.12 ± 0.0003 Å |
| α | 90° |
| β | 111.332 ± 0.0012° |
| γ | 90° |
| Cell volume | 1759.92 ± 0.09 Å3 |
| Cell temperature | 123 ± 1 K |
| Ambient diffraction temperature | 123 ± 1 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0265 |
| Residual factor for significantly intense reflections | 0.0254 |
| Weighted residual factors for significantly intense reflections | 0.0693 |
| Weighted residual factors for all reflections included in the refinement | 0.0702 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178956 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/85. |
4118513.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' |
4118513.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
4118513.cif |
| 76052 | 2013-03-14 | cif/ Adding structures of 4118513 via cif-deposit CGI script. |
4118513.cif |
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Users of the data should acknowledge the original authors of the
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