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Information card for entry 4114790
Preview
| Coordinates | 4114790.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (-)-(1R,2S-[2S,2-bS])-2-[(2-methyl-hexahydro-pyrrolo[1,2-b]isoxazol- 2-ylmethyl)-amino]-1-phenyl-propan-1-ol bis-hydrochloride |
|---|---|
| Formula | C17 H30 Cl2 N2 O3 |
| Calculated formula | C17 H28 Cl2 N2 O3 |
| Title of publication | Iron and Ruthenium Lewis Acid Catalyzed Asymmetric 1,3-Dipolar Cycloaddition Reactions between Nitrones and Enals |
| Authors of publication | Florian Viton; Gérald Bernardinelli; E. Peter Kündig |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2002 |
| Journal volume | 124 |
| Pages of publication | 4968 - 4969 |
| a | 7.2432 ± 0.0004 Å |
| b | 12.3845 ± 0.0009 Å |
| c | 21.8269 ± 0.0014 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1957.9 ± 0.2 Å3 |
| Cell temperature | 200 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 significantly intense reflections | 0.038 |
| Weighted residual factors for all reflections included in the refinement | 0.042 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.809 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4114790.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 {}' |
4114790.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4114790.cif |
| 68153 | 2012-10-19 | cif/ Adding structures of 4114790 via cif-deposit CGI script. |
4114790.cif |
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