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Information card for entry 7111652
Preview
| Coordinates | 7111652.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H20 Br O2 P |
|---|---|
| Calculated formula | C22 H20 Br O2 P |
| SMILES | Brc1ccc(cc1)[C@H](P(=O)(c1ccccc1)c1ccccc1)CC(=O)C |
| Title of publication | Enantioselective organocatalytic phospha-Michael reaction of α,β-unsaturated ketones |
| Authors of publication | Wen, Shigang; Li, Pengfei; Wu, Haibo; Yu, Feng; Liang, Xinmiao; Ye, Jinxing |
| Journal of publication | Chemical Communications |
| Year of publication | 2010 |
| Journal volume | 46 |
| Journal issue | 26 |
| Pages of publication | 4806 - 4808 |
| a | 19.698 ± 0.004 Å |
| b | 5.7772 ± 0.0013 Å |
| c | 17.469 ± 0.004 Å |
| α | 90° |
| β | 93.705 ± 0.004° |
| γ | 90° |
| Cell volume | 1983.8 ± 0.8 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0603 |
| Residual factor for significantly intense reflections | 0.0427 |
| Weighted residual factors for significantly intense reflections | 0.086 |
| Weighted residual factors for all reflections included in the refinement | 0.1081 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7111652.cif |
| 180230 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/16. |
7111652.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 {}' |
7111652.cif |
| 96716 | 2014-01-29 | cif/ Adding structures of 7111651, 7111652 via cif-deposit CGI script. |
7111652.cif |
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Users of the data should acknowledge the original authors of the
structural data.