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Information card for entry 4027251
Preview
| Coordinates | 4027251.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C9 H11 N O3 S |
|---|---|
| Calculated formula | C9 H11 N O3 S |
| SMILES | O1S(=O)(=O)N[C@H]([C@H]1c1ccccc1)C |
| Title of publication | Stereoselective Synthesis of Norephedrine and Norpseudoephedrine by Using Asymmetric Transfer Hydrogenation Accompanied by Dynamic Kinetic Resolution |
| Authors of publication | Hyeon-Kyu Lee; Soyeong Kang; Eun Bok Choi |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2012 |
| Journal volume | 77 |
| Pages of publication | 5454 - 5460 |
| a | 6.6397 ± 0.0001 Å |
| b | 9.9763 ± 0.0002 Å |
| c | 7.518 ± 0.0002 Å |
| α | 90° |
| β | 92.753 ± 0.001° |
| γ | 90° |
| Cell volume | 497.415 ± 0.018 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0307 |
| Residual factor for significantly intense reflections | 0.0289 |
| Weighted residual factors for significantly intense reflections | 0.0754 |
| Weighted residual factors for all reflections included in the refinement | 0.077 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178451 (current) | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/72. |
4027251.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 {}' |
4027251.cif |
| 81323 | 2013-04-15 | cif/ Adding structures of 4027251 via cif-deposit CGI script. |
4027251.cif |
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Users of the data should acknowledge the original authors of the
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