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Information card for entry 7151894
Preview
| Coordinates | 7151894.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H17 Br O6 |
|---|---|
| Calculated formula | C22 H17 Br O6 |
| SMILES | Brc1c([C@H]2C[C@@](OC3=C2C(=O)c2c(C3=O)cccc2)(O)C(=O)OCC)cccc1 |
| Title of publication | Enantioselective organocatalytic Michael-hemiketalization catalyzed by a trans-bifunctional indane thiourea catalyst. |
| Authors of publication | Gao, Yaojun; Ren, Qiao; Ang, Swee-Meng; Wang, Jian |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2011 |
| Journal volume | 9 |
| Journal issue | 10 |
| Pages of publication | 3691 - 3697 |
| a | 7.9684 ± 0.001 Å |
| b | 10.9755 ± 0.0014 Å |
| c | 12.0108 ± 0.0015 Å |
| α | 72.528 ± 0.002° |
| β | 72.231 ± 0.002° |
| γ | 83.35 ± 0.002° |
| Cell volume | 953.8 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.033 |
| Residual factor for significantly intense reflections | 0.0302 |
| Weighted residual factors for significantly intense reflections | 0.0683 |
| Weighted residual factors for all reflections included in the refinement | 0.0698 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.857 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180304 (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 7/15/18. |
7151894.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 {}' |
7151894.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151894.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151894.cif |
| 21442 | 2011-06-22 | ../uploads/cif-deposit/cod/cif Adding structures of 7151894 via cif-deposit CGI script. |
7151894.cif |
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Users of the data should acknowledge the original authors of the
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