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Information card for entry 7153057
Preview
| Coordinates | 7153057.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C27 H25 F2 N O7 S2 |
|---|---|
| Calculated formula | C27 H25 F2 N O7 S2 |
| SMILES | S(=O)(=O)(C(S(=O)(=O)c1ccccc1)C[C@@]1(F)C(=O)N(c2c1cccc2F)C(=O)OC(C)(C)C)c1ccccc1 |
| Title of publication | Enantioselective conjugate addition of 3-fluoro-oxindoles to vinyl sulfone: an organocatalytic access to chiral 3-fluoro-3-substituted oxindoles. |
| Authors of publication | Dou, Xiaowei; Lu, Yixin |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2013 |
| Journal volume | 11 |
| Journal issue | 32 |
| Pages of publication | 5217 - 5221 |
| a | 8.2718 ± 0.0007 Å |
| b | 13.6799 ± 0.0013 Å |
| c | 23.831 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2696.7 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0458 |
| Residual factor for significantly intense reflections | 0.0402 |
| Weighted residual factors for significantly intense reflections | 0.0883 |
| Weighted residual factors for all reflections included in the refinement | 0.091 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180316 (current) | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/30. |
7153057.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 {}' |
7153057.cif |
| 87749 | 2013-08-27 | cif/ Adding structures of 7153057 via cif-deposit CGI script. |
7153057.cif |
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Users of the data should acknowledge the original authors of the
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