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Information card for entry 7112287
Preview
| Coordinates | 7112287.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H20 Br N O6 |
|---|---|
| Calculated formula | C21 H20 Br N O6 |
| Title of publication | Highly diastereoselective and enantioselective direct Michael addition of phthalide derivatives to nitroolefins. |
| Authors of publication | Luo, Jie; Wang, Haifei; Zhong, Fangrui; Kwiatkowski, Jacek; Xu, Li-Wen; Lu, Yixin |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2013 |
| Journal volume | 49 |
| Journal issue | 51 |
| Pages of publication | 5775 - 5777 |
| a | 14.0971 ± 0.0008 Å |
| b | 10.1806 ± 0.0006 Å |
| c | 15.1958 ± 0.0009 Å |
| α | 90° |
| β | 91.922 ± 0.002° |
| γ | 90° |
| Cell volume | 2179.6 ± 0.2 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 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 | 0.0916 |
| Residual factor for significantly intense reflections | 0.0552 |
| Weighted residual factors for significantly intense reflections | 0.1119 |
| Weighted residual factors for all reflections included in the refinement | 0.1254 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.972 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7112287.cif |
| 180236 | 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 7/11/22. |
7112287.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 {}' |
7112287.cif |
| 109997 | 2014-04-18 | cif/ Adding structures of 7112287 via cif-deposit CGI script. |
7112287.cif |
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Users of the data should acknowledge the original authors of the
structural data.