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Information card for entry 4027251
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Coordinates | 4027251.cif |
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Original paper (by DOI) | HTML |
Formula | C9 H11 N O3 S |
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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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